北京化工大学阎爱侠个人主页-教授-生命科学与技术学院

论文信息

[+][-]代表性论文

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2030年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2029年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2028年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2027年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2026年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2025年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2024年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-] 2023年

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

[+][-]2023年之前

1. DOI Tian, Yujia;Yang, Zhenwu;Wang, Hongzhao;Yan, Aixia
Prediction of bioactivities of microsomal prostaglandin E-2 synthase-1 inhibitors by machine learning algorithms[期刊论文]，Chemical Biology & Drug Design，2023-02-08
2. DOI Kong, Yue;Zhao, Xiaoman;Liu, Ruizi;Yang, Zhenwu;Yin, Hongyan;Zhao, Bowen;Wang, Jinling;Qin, Bingjie;Yan, Aixia
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation[期刊论文]，Journal of Cheminformatics，2022-08-04
3. DOI Li, Rourou;Tian, Yujia;Yang, Zhenwu;Ji, Yueshan;Ding, Jiaqi;Yan, Aixia
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods[期刊论文]，MOLECULAR DIVERSITY，2022-06-23
4. DOI Huo, Donghui;Wang, Shiyu;Kong, Yue;Qin, Zijian;Yan, Aixia
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches[期刊论文]，Journal of Chemical Information and Modeling，2021-12-21
5. DOI Zhang, Zhongyuan;Tian, Yujia;Yan, Aixia
SAR study on inhibitors of Hsp90α using machine learning methods[期刊论文]，CCF Transactions on High Performance Computing，2021-11-13
6. DOI Guo, Tianyang;Li, Yang;Yong, Wei;Fang, Pingping;Qin, Zijian;Yan, Aixia;Dong, Yiyang
Non-target geographic region discrimination of Cabernet Sauvignon wine by direct analysis in real time mass spectrometry with chemometrics methods[期刊论文]，INTERNATIONAL JOURNAL OF MASS SPECTROMETRY，2021-03-16
7. DOI 张钟元;阎爱侠
Hsp90抑制剂的研究进展[期刊论文]，中国医药生物技术，2021-02-05
8. DOI 涂贵平,秦子健,霍东辉,张声德,阎爱侠
Fingerprint-based computational models of 5-lipo-oxygenase activating protein inhibitors: Activity prediction and structure clustering[期刊论文]，Chemical Biology & Drug Design，2020-10-21
9. DOI 秦子健,阎爱侠
QSAR studies on hepatitis C virus NS5A protein tetracyclic inhibitors in wild type and mutants by CoMFA and CoMSIA[期刊论文]，SAR and QSAR in Environmental Research，2020-03-25
10. DOI 阎爱侠,田钰嘉,张声德,殷红岩
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-12-01
11. DOI Tian, Yujia;Zhang, Shengde;Yin, Hongyan;Yan, Aixia
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods[期刊论文]，Chemometrics and Intelligent Laboratory Systems，2019-11-01
12. DOI 阎爱侠,李杨,田钰嘉,席尧,秦子健
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors[期刊论文]，Current Computer-Aided Drug Design，2019-10-17
13. DOI Li, Yang;Tian, Yujia;Xi, Yao;Qin, Zijian;Yan, Aixia
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors[期刊论文]，CURRENT COMPUTER-AIDED DRUG DESIGN，2019-08-26
14. DOI 阎爱侠,张声德,秦子健,李杨,陈光
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods[期刊论文]，Chemical Biology Drug Design，2019-05-27
15. DOI 阎爱侠,秦子健,席尧,张声德,涂贵平
Classification of Cyclooxygenase-2 Inhibitors using Support Vector Machine and Random Forest Methods.[期刊论文]，Journal of Chemical Information and Modeling，2019-02-14
16. DOI Li, Yang;Tian, Yujia;Qin, Zijian;Yan, Aixia
Classification of HIV-1 Protease Inhibitors by Machine Learning Methods[期刊论文]，ACS OMEGA，2018-11-21
17. DOI 席尧,秦子健,阎爱侠
SAR and QSAR models of cyclooxygenase-1 (COX-1) inhibitors[期刊论文]，SAR and QSAR in Environmental Research，2018-10-02
18. DOI 孔越,Andreas Bender,阎爱侠
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening[期刊论文]，Journal of Chemical Information and Modeling，2018-02-09
19. DOI 孔越;阎爱侠
基于配体的逐级虚拟筛选方法发现新型极光激酶抑制剂[会议论文]，，2017-11-17
20. DOI 李杨;阎爱侠
计算机辅助HIV-1整合酶LEDGF/p75抑制剂生物活性预测研究[会议论文]，，2017-11-17
21. DOI Kong, Yue;Yan, Aixia
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors[期刊论文]，CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS，2017-08-15
22. DOI Xia, Zhonghua;Yan, Aixia
Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors[期刊论文]，MOLECULAR DIVERSITY，2017-08-01
23. DOI Li, Yang;Wu, Yanbin;Yan, Aixia
Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods[期刊论文]，MOLECULAR INFORMATICS，2017-07-01
24. DOI Qin, Zijian;Wang, Maolin;Yan, Aixia
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2017-07-01
25. DOI Zhang, Mengdi;Xia, Zhonghua;Yan, Aixia
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors[期刊论文]，MOLECULAR DIVERSITY，2017-02-01
26. DOI Qu, D.;Yan, A.;Zhang, J. S.
SAR and QSAR study on the bioactivities of human epidermal growth factor receptor-2 ( HER2 ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2017-01-01
27. DOI 李杨;阎爱侠
HIV-1蛋白酶抑制剂的结构活性关系研究[会议论文]，中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学，2016-07-01
28. DOI Wang, Maolin;Li, Li;Yu, Changyuan;Yan, Aixia;Zhao, Zhongzhen;Zhang, Ge;Jiang, Miao;Lu, Aiping;Gasteiger, Johann
Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
29. DOI Li, Yang;Kong, Yue;Zhang, Mengdi;Yan, Aixia;Liu, Zhenming
Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors[期刊论文]，MOLECULAR INFORMATICS，2016-04-01
30. DOI Hou, X.;Chen, X.;Zhang, M.;Yan, A.
QSAR study on the antimalarial activity of Plasmodium falciparum dihydroorotate dehydrogenase ( PfDHODH ) inhibitors[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2016-02-01
31. DOI Kong, Yue;Qu, Dan;Chen, Xiaoyan;Gong, Ya-Nan;Yan, Aixia
Self-Organizing Map (SOM) and Support Vector Machine (SVM) Models for the Prediction of Human Epidermal Growth Factor Receptor (EGFR/ErbB-1) Inhibitors[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
32. DOI Li, Hang;Wang, Maolin;Gong, Ya-Nan;Yan, Aixia
Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2016-01-01
33. DOI Li, Yang;Xuan, Shouyi;Feng, Yue;Yan, Aixia
Targeting HIV-1 integrase with strand transfer inhibitors[期刊论文]，DRUG DISCOVERY TODAY，2015-04-01
34. DOI Hou, Xiaoli;Kong, Yue;Wang, Maolin;Yan, Aixia
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase Inhibitors[期刊论文]，LETTERS IN DRUG DESIGN & DISCOVERY，2015-01-01
35. DOI Wang, Maolin;Xuan, Shouyi;Yan, Aixia;Yu, Changyuan
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2015-01-01
36. DOI 侯晓利;阎爱侠
支持向量机对疟原虫6-磷酸葡萄糖脱氢酶抑制剂的分类研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
37. DOI 孔越;阎爱侠
基于极光激酶A抑制剂的计算机辅助药物设计的研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
38. DOI 李杨;阎爱侠
神经氨酸酶抑制剂的结构活性关系研究[会议论文]，中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学，2014-08-04
39. DOI Liu, Ruizi;Nie, Xianglei;Zhong, Min;Hou, Xiaoli;Xuan, Shouyi;Yan, Aixia
Classification of Aurora B Kinase Inhibitors Using Computational Models[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2014-02-01
40. DOI Xuan ShouYi;Liang Hu;Wang Zhi;Yan AiXia
Classification of blocker and non-blocker of hERG potassium ion channel using a support vector machine[期刊论文]，SCIENCE CHINA-CHEMISTRY，2013-10-01
41. DOI Zhong, Min;Chong, Yang;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine[期刊论文]，JOURNAL OF FOOD SCIENCE，2013-09-01
42. DOI Hou, Xiaoli;Yan, Aixia
Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-08-01
43. DOI Zhong, Min;Xuan, Shouyi;Wang, Ling;Hou, Xiaoli;Wang, Maolin;Yan, Aixia;Dai, Bin
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-07-01
44. DOI Zhong, Min;Nie, Xianglei;Yan, Aixia;Yuan, Qipeng
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine[期刊论文]，CHEMICAL RESEARCH IN TOXICOLOGY，2013-05-01
45. DOI Xuan, Shouyi;Wu, Yanbin;Chen, Xiaofang;Liu, Jun;Yan, Aixia
Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2013-03-15
46. DOI Yan, Aixia;Nie, Xianglei;Wang, Kai;Wang, Maolin
Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2013-03-01
47. DOI Wang, Ling;Wang, Maolin;Yan, Aixia;Dai, Bin
Using self-organizing map (SOM) and support vector machine (SVM) for classification of selectivity of ACAT inhibitors[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
48. DOI Yan, Aixia;Hu, Xiaoying;Wang, Kai;Sun, Jing
Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine[期刊论文]，MOLECULAR DIVERSITY，2013-02-01
49. DOI Yan, A.;Liang, H.;Chong, Y.;Nie, X.;Yu, C.
In-silico prediction of blood-brain barrier permeability[期刊论文]，SAR AND QSAR IN ENVIRONMENTAL RESEARCH，2013-01-01
50. DOI Yan, Aixia;Xuan, Shouyi;Hu, Xiaoying
Classification of Active and Weakly Active ST Inhibitors of HIV-1 Integrase Using a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-12-01
51. DOI Wang, Zhi;Mussa, Hamse Y.;Lowe, Robert;Glen, Robert C.;Yan, Aixia
Probability Based hERG Blocker Classifiers[期刊论文]，MOLECULAR INFORMATICS，2012-09-01
52. DOI Heikamp, Kathrin;Hu, Xiaoying;Yan, Aixia;Bajorath, Juergen
Prediction of Activity Cliffs Using Support Vector Machines[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2012-09-01
53. DOI Wang, Kai;Hu, Xiaoying;Wang, Zhi;Yan, Aixia
Classification of Acetylcholinesterase Inhibitors and Decoys by a Support Vector Machine[期刊论文]，COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING，2012-07-01
54. DOI Yan, Aixia;Wang, Kai
Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors[期刊论文]，BIOORGANIC & MEDICINAL CHEMISTRY LETTERS，2012-05-01
55. DOI 侯晓利;胡小英;阎爱侠
水解酶和氧化还原酶催化的反应的分类研究[会议论文]，中国化学会第28届学术年会第14分会场摘要集，2012-04-13
56. DOI Wang, Maolin;Wang, Kai;Yan, Aixia;Yu, Changyuan
Classification of HCV NS5B Polymerase Inhibitors Using Support Vector Machine[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2012-04-01
57. DOI 任晓婧;朱金玉;阎爱侠;胡小英
芳香/杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测(英文)[期刊论文]，计算机与应用化学，2012-03-28
58. DOI Chong, Yang;Yan, Aixia;Yang, Xiaoying;Cai, Yangliu;Chen, Jinchun
An Optimum Fermentation Model Established by Genetic Algorithm for Biotransformation from Crude Polydatin to Resveratrol[期刊论文]，APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY，2012-01-01
59. DOI Hu, Xiaoying;Yan, Aixia
In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy[期刊论文]，MOLECULAR INFORMATICS，2012-01-01
60. DOI Hu, Xiaoying;Yan, Aixia
In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine[期刊论文]，TOXICOLOGY IN VITRO，2011-12-01
61. DOI Yang, Xiaoying;Chong, Yang;Yan, Aixia;Chen, Jinchun
In-silico prediction of sweetness of sugars and sweeteners[期刊论文]，FOOD CHEMISTRY，2011-10-01
62. DOI 王茂林;阎爱侠;王志
脂肪族醇的酸碱离解常数(pKa)的预测研究[期刊论文]，精细与专用化学品，2011-09-21
63. DOI 阎爱侠
计算机辅助设计极光激酶A抑制剂的研究[会议论文]，第十一届全国计算（机）化学学术会议论文摘要集，2011-08-05
64. DOI Wang, Zhi;Yan, Aixia
Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps[期刊论文]，MOLECULAR DIVERSITY，2011-08-01
65. DOI Wang, Zhi;Chen, Yuanying;Liang, Hu;Bender, Andreas;Glen, Robert C.;Yan, Aixia
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2011-06-01
66. DOI Yan, Aixia;Wang, Liyu;Xu, Shuyu;Xu, Jun
Aurora-A kinase inhibitor scaffolds and binding modes[期刊论文]，DRUG DISCOVERY TODAY，2011-03-01
67. DOI Wang, Liyu;Wang, Zhi;Yan, Aixia;Yuan, Qipeng
Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM)[期刊论文]，MOLECULAR INFORMATICS，2011-01-01
68. DOI Zhu, Jinyu;Wang, Liyu;Yan, Aixia
Classification of Aurora Kinase inhibitors by Self-Organizing Map and Support Vector Machine[会议论文]，ISBE 2011: 2011 INTERNATIONAL CONFERENCE ON BIOMEDICINE AND ENGINEERING, VOL 3，2011-01-01
69. DOI 王凯;阎爱侠
基于因特网的常用化合物活性数据库简介[期刊论文]，计算机与应用化学，2010-12-28
70. DOI 朱金玉;王丽宇;阎爱侠
基于自组织神经网络和支持向量机方法的极光激酶抑制剂分类模型的研究[会议论文]，Proceedings of 2010 First International Conference on Cellular,Molecular Biology, Biophysics and Bioengineering(Volume 6)，2010-12-25
71. DOI Hu, Xiaoying;Yan, Aixia;Tan, Tianwei;Sacher, Oliver;Gasteiger, Johann
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods[期刊论文]，JOURNAL OF CHEMICAL INFORMATION AND MODELING，2010-06-01
72. DOI 阎爱侠;徐姝钰;王志;李嘉轩
基于多元线性回归及支持向量机回归分析对含苯基的羧酸类化合物pKa的预测(英文)[期刊论文]，计算机与应用化学，2009-12-28
73. DOI 阎爱侠;王志
有机化合物及药物ADME性质的构效关系研究[会议论文]，第十届全国计算(机)化学学术会议论文摘要集，2009-10-23
74. DOI 阎爱侠;王芸;李嘉轩
运用线性和非线性的方法预测烷基苯的沸点和摩尔体积(英文)[期刊论文]，计算机与应用化学，2009-06-28
75. DOI 马喜波;阎爱侠
基于支持向量机的有机化合物水溶解度的分类和预测的研究[期刊论文]，计算机与应用化学，2008-12-28
76. DOI Wang, Zhi;Yan, Aixia;Yuan, Qipeng;Gasteiger, Johann
Explorations into modeling human oral bioavailability[期刊论文]，EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY，2008-11-01
77. DOI Yan, Aixia;Wang, Zhi;Cai, Zongyuan
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression[期刊论文]，INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES，2008-10-01
78. DOI 蔡宗远;阎爱侠
脑血分配系数的定量构效关系研究[期刊论文]，北京化工大学学报(自然科学版)，2008-05-20
79. DOI 马喜波;阎爱侠
支持向量机算法用于烷基苯的热容和标准焓值的预测[期刊论文]，北京化工大学学报(自然科学版)，2008-03-20
80. DOI 李嘉轩;阎爱侠
常用化学化工互联网数据库简介[期刊论文]，化学世界，2007-05-25
81. DOI 马清林;梁宝鎏;阎爱侠;胡之德
能量色散X荧光光谱和人工神经网络在甘肃新石器时代陶片分类研究中的应用(英文)[期刊论文]，兰州大学学报，2003-02-28
82. DOI 张瑞生;阎爱侠;刘满仓;胡之德
人工神经网络用于酸性染料的分类[期刊论文]，高等学校化学学报，1997-11-15

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