140.     Yang Y, Li Y*, Wang J, Sun K, Tao W, Wang Z, Xiao W, Pan Y*, Zhang S, Wang Y*.Systematic Investigation of Ginkgo Biloba Leaves for Treating Cardio-cerebrovascular Diseases in an Animal Model.ACS Chem Biol. 2017 Apr 3. doi: 10.1021/acschembio.6b00762. [Epub ahead of print]  


139.     Zhang W, Tao Q, Guo Z, Fu Y, Chen X, Shar PA, Shahen M, Zhu J, Xue J, Bai Y, Wu Z, Wang Z, Xiao W, Wang Y*.Systems Pharmacology Dissection of the Integrated Treatment for Cardiovascular and Gastrointestinal Disorders by Traditional Chinese Medicine.Sci Rep. 2016 Sep 6;6:32400. doi: 10.1038/srep32400.  

138.     Jinghui Wang, Yinfeng Yang, Yan Li, Yonghua Wang*.Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors. J Agric Food Chem. 2016 Jul 27;64(29):5941-50. doi: 10.1021/acs.jafc.6b01067.  

137.     Pei T, Zheng C, Huang C, Chen X, Guo Z, Fu Y, Liu J, Wang Y*.Systematic understanding the mechanisms of vitiligo pathogenesis and its treatment by Qubaibabuqi formula. J Ethnopharmacol. 2016 Jun 2. pii: S0378-8741(16)30353-1. doi: 10.1016/j.jep.2016.06.001.  

136.     Zheng C, Pei T, Huang C, Chen X, Bai Y, Xue J, Wu Z, Mu J, Li Y, Wang Y*.A novel systems pharmacology platform to dissect action mechanisms of traditional Chinese medicines for bovine viral diarrhea disease. Eur J Pharm Sci. 2016 May 18. pii: S0928-0987(16)30187-7. doi: 10.1016/j.ejps.2016.05.018.  

135.     Liu J, Pei T, Mu J, Zheng C, Chen X, Huang C, Fu Y, Liang Z, Wang Y*.Systems Pharmacology Uncovers the Multiple Mechanisms of Xijiao Dihuang Decoction for the Treatment of Viral Hemorrhagic Fever. Evid Based Complement Alternat Med. 2016;2016:9025036. doi: 10.1155/2016/9025036. Epub 2016 Apr 27.  

134.     Zhang W, Bai Y, Wang Y*, Xiao W.Polypharmacology in drug discovery: a review from systems pharmacology perspective. Curr Pharm Des. 2016 Feb 24.  

133.     Zhang B, Fu Y, Huang C, Zheng C, Wu Z, Zhang W, Yang X, Gong F, Li Y, Chen X, Gao S, Chen X, Li Y, Lu A, Wang Y*.New strategy for drug discovery by large-scale association analysis of molecular networks of different species.Sci Rep. 2016 Feb 25;6:21872. doi: 10.1038/srep21872.  

132.     Jinan Wang, Zihu Guo, Yingxue Fu, Ziyin Wu, Chao Huang,Chunli Zheng, Piar Ali Shar, Zhenzhong Wang, Wei Xiao, Yonghua Wang*.Weak-binding molecules are not drugs?—toward a systematic strategy for finding effective weak-binding drugs, Briefings in Bioinformatics, 2016, 2016  

131.     Shar PA, Tao W, Gao S, Huang C, Li B, Zhang W, Shahen M, Zheng C, Bai Y, Wang Y*.Pred-binding: large-scale protein-ligand binding affinity prediction.J Enzyme Inhib Med Chem. 2016 Feb 18:1-8.  


130.     Jiao Zheng, Binglin Liu, Qixing Lun, Weijuan Yao, Yunfang Zhao, Wei Xiao, Wenzhe Huang, Yonghua Wang Jun Li*, and Pengfei Tu*.Longxuetongluo Capsule Improves Erythrocyte Function against Lipid Peroxidation and Abnormal Hemorheological Parameters in High Fat Diet-Induced ApoE−/− Mice. Oxidative Medicine and Cellular Longevity.Volume 2016 (2016), doi:10.1155/2016/2603219.  

129.     Li J*, Zhao P, Li Y, Tian Y, Wang Y.Systems pharmacology-based dissection of mechanisms of Chinese medicinal formula Bufei Yishen as an effective treatment for chronic obstructive pulmonary disease.Sci Rep. 2015 Oct 15;5:15290. doi: 10.1038/srep15290.  

128.     Yan Li*, Jinghui Wang, Yuanchun Xiao, Yonghua Wang*,Sushing Chen, Yinfeng Yang, Aiping Lu*, Shuwei Zhang.A Systems pharmacology approach to investigate the Mechanisms of action of semen Strychni and Tripterygium wilfordii Hook F for treatment of rheumatoid arthritis.J Ethnopharmacol. 2015 Sep 16. pii: S0378-8741(15)30140-9. doi:10.1016/j.jep.2015.09.016.  

127.     Yuan Wang,Mingwei Wu, Chunzhi Ai, Yonghua Wang*.Insight into the Structural Determinants of Imidazole Scaffold-Based Derivatives as TNF-α Release Inhibitors by in Silico Explorations.Int J Mol Sci. 2015 Aug 25;16(9):20118-38. doi: 10.3390/ijms160920118.  

126.     Yuan Wang, Zihu Guo, Xuetong Chen, Wenjuan Zhang, Aiping Lu, Yonghua Wang*.Multi-scale modeling of cell survival and death mediated by p53 network: A Systems Pharmacology Framework. Mol. BioSyst., 2015, Accepted Manuscript. DOI: 10.1039/C5MB00304K. DOI: 10.1039/C5MB00304K.  

125.     Yan Li*, Jingxiao Zhang, Lilei Zhang, Xuetong Chen,Yanqiu Pan, Su-Shing Chen, Shuwei Zhang, Zhenzhong Wang*, Wei Xiao, Ling Yang, Yonghua Wang*.Systems pharmacology to decipher the combinational anti-migraine effects of Tianshu formula. J Ethnopharmacol. 2015 Jul 28. pii: S0378-8741(15)30056-8. doi: 10.1016/j.jep.2015.07.043.  

124.     Jianling Liu, Jiexin Mu, Chunli Zheng,Xuetong Chen, Zihu Guo, Chao Huang, Yingxue Fu, Yonghua Wang*.Systems-Pharmacology Dissection of Traditional Chinese Medicine Reveals Multi-scale Treatment Strategy for Cardiovascular diseases. Sci Rep. 2016; 6: 19809. 2016 Jan 27. doi: 10.1038/srep19809. 

123.     Wang Yonghua, Chunli Zheng, Chao Huang, Xuetong Chen, Ziyin Wu, Zhendong Wang, Wei Xiao, Boli Zhang* and Yan Li. Systems-Pharmacology Dissecting Holistic medicine for Treatment of Complex Diseases: an example using cardio-cerebrovascular diseases treated by TCM. Evidence-Based Complementary and Alternative Medicine, (2015), in press. 

122.     Yingxue Fu,Yonghua Wang*, Boli Zhang*. Systems pharmacology for traditional Chinese medicine with application to cardio-cerebrovascular diseases. Journal of Traditional Chinese Medical Sciences (2015), doi:10.1016/j.jtcms.2014.09.006. 

121.    Tao W, Li B, Gao S, Bai Y, Shar PA, Zhang W, Guo Z, Sun K, Fu Y, Huang C, Zheng C, Mu J, Pei T, Wang Y, Li Y, Wang Y*. CancerHSP: Anticancer Herbs Database of Systems Pharmacology. Scientific Reports. 2015 Jun 15;5:11481. doi: 10.1038/srep11481. 

120.     Zheng C, Guo Z, Huang C, Wu Z, Li Y, Chen X, Fu Y, Ru J, Ali S, Wang Y, Wang Y*. Large-scale Direct Targeting for Drug Repositioning and Discovery. Scientific Reports. 2015 Jul 9;5:11970. doi: 10.1038/srep11970.  

119.    Liu J,Sun K, Zheng C,Chen X,Zhang W,Wang Z,Ali S,Xiao W*, Wang Y*. Pathway as a Pharmacological Target for Herbal Medicines: An Investigation from Reduning Injection. PLOS ONE. 2015 Apr 1;10(4):e0123109. doi: 10.1371/journal.pone.0123109. 

118.    张文娟, 王永华*. 系统药理学原理、方法及在中医药中的应用. WORLD CHINESE MEDICINE. 2015,10(2): 280-286 

117.    Zhang J, LI Y, Chen S, Zhang L, Wang J, Yang Y, Zhang S, Pan Y, Yang L, Wang Y*. Systems Pharmacology Dissection of the Anti-Inflammatory Mechanism for the Medicinal Herb Folium Eriobotryae. Int J Mol Sci. 2015 Jan 28;16(2):2913-41. doi: 10.3390/ijms16022913. 

116.    Li P, Fu Y, Wang Y*. Network based approach to drug discovery: a mini review. Mini Rev Med Chem. 2015 Feb 19. 

115.    Li P, Huang C, Fu Y, Wang J, Wu Z, Ru J, Zheng C, Guo Z,Chen X, Zhou W, Zhang W, Li Y, Chen J, Lu A, Wang Y*. Large-scale exploration and analysis of drug combinations. Bioinformatics (2015) doi: 10.1093/bioinformatics/btv080. 


114.    Han J, Wang D, Yu B, Wang Y, Ren H, Zhang B, Wang Y,Zheng Q. Cardioprotection against ischemia/reperfusion by licochalcone B in isolated rat hearts. Oxid Med Cell Longev. 2014;2014:134862. doi: 10.1155/2014/134862. 

113.    Li P, Fu Y, Ru J, Huang C, Du J, Zheng C, Chen X, Li P, Lu A, Yang L, Wang Y*. Insights from systems pharmacology into cardiovascular drug discovery and therapy. BMC Systems Biology,DOI: 10.1186/s12918-014-0141-z. 

112.    Wang Y, Xu A. Zheng: A systems biology approach to diagnosis and treatments. Science, 346 (6216 Suppl), S13 (2014). 

111.    Yang H, Zhang W, Huang C, Zhou W, Yao Y, Wang Z, Li Y, Xiao W, Wang Y*. A novel systems pharmacology model for herbal medicine injection: a case using reduning injection. BMC Complement Altern Med. 2014 Nov 4;14:430. doi: 10.1186/1472-6882-14-430. 

110.    Wang X, Wang Y, Zheng L, Chen J. Molecular Dynamics Simulation in RNA Interference. Current medicinal chemistry, 2014, 21(17): 1968-1975. 

109.    Zhang J, Li Y*, Chen X, Pan Y, Zhang S, Wang Y*. Systems pharmacology dissection of multi-scale mechanisms of action for herbal medicines in stroke treatment and prevention. PLoS One.2014 Aug 5;9(8):e102506.doi:10.1371/journal.pone.0102506.eCollection 2014. 

108.    Liu J, Zheng C, Wang Y*. Perspective: Systems Pharmacology Strategy for Investigation of Antioxidant Drugs and Its Mechanisms of Action. J Bioequiv Availab. 2014;6:e50.

107.    Li B, Tao W, Zheng C, Piar Ali Shar, Huang C, Fu Y, Wang Y*Systems pharmacology-based approach for dissecting the addition and subtraction theory of traditional Chinese medicine - An example using Xiao-Chaihu-Decoction and Da-Chaihu-Decoction.  Computers in Biology and Medicine, 2014 Oct; 53:19-29.

106.    Ru J, Li P, Wang J, Zhou W, Li B, Huang C, Li P, Guo Z, Tao W, Yang Y, Xu X, Li Y, Wang Y*, Yang L. TCMSP: a database of systems pharmacology for drug discovery from herbal medicines.  Journal of Cheminformatics, 2014 Apr 16; 6(1):13.

105.    Zheng C, Wang J, Liu J,Pei M,Huang C, Wang Y*. Systems-level Multi-target Drug Discovery from Natural Products with Applications to Cardiovascular Diseases. Mol Divers. 2014 Aug;18(3):621-35. doi: 10.1007/s11030-014-9521-y. Epub 2014 May 4.


104.    Zheng C, Wang Y*. Prediction of Oral Bioavailability: Challenges and Strategies. J Phar M Pharmacol. 2013;65:1014–25. 

103.    Zhou W, WangY*. A network-based analysis of the types of coronary artery disease from traditional Chinese medicine perspective: Potential for therapeutics anddrug discovery. Journal of Ethnopharmacology, 2013.

102.    Liu J, Pei M, Zheng C,Li Y, Wang Y*, Lu A, Yang L. A systems-pharmacology analysis of herbal medicines used in health improvement treatment: predicting potential new drugs and targets. Evid Based Complement Alternat Med. 2013;2013:938764. doi: 10.1155/2013/938764. Epub 2013 Nov 28. 

101.    王永华*,杨凌, 基于系统药理学的现代中药研究体系.世界中医药,2013, 7(8):801-808.

100.    Li P, Chen J, Wang J, Zhou W, Wang X, Li B,Tao W, Wang W, Wang Y*, YangL. Systems pharmacology strategies for Drug Discovery and Combination withapplications to cardiovascular diseases. Journal of Ethnopharmacology, 2013, inpress.

99.    Yao Y, Zhang X, Wang Z, Zheng C, Li P, HuangC, Tao W, Xiao W, Wang Y*,Huang L, Yang L, Deciphering the combination principles of Traditional ChineseMedicine from a Systems Pharmacology perspective. J Ethnopharmacol, 2013, Nov25, 150(2):619-38.

98.    Huang C, Zheng C, Li Y, Wang Y*, Lu A, Yang L, Systems Pharmacology in DrugDiscovery and Therapeutic Insight for Herbal Medicines. Brief Bioinform. 2014 Sep;15(5):710-33. doi: 10.1093/bib/bbt035. Epub 2013 Jun 3. 

97.    Zhang L, Liu T, Wang X, Wang J, Li G, Li Y,Yang L, Wang Y*, Insight into the binding mode and the structural features of the pyrimidine derivatives ashuman A2A adenosine receptor antagonists. Biosystems. 2014 Jan;115:13-22. doi: 10.1016/j.biosystems.2013.04.003. Epub 2013 May 9.

96.    Liu H, Wang J, Zhou W, Wang Y*, Yang L, Systems Approaches and Polypharmacology for Drug Discovery from Herbal Medicines: An Example Using Licorice. Journal ofEthnopharmacology, 2013 Apr 19;146(3):773-93.

95.  Zhou W, Huang C, Li Y, Duan J, Wang Y*, Yang L, A systematic identification of multiple toxin-target interactions based on chemical, genomicand toxicological data. Toxicology, 2013Feb 8;304:173-84.

94.  Wang X, Xu X, Li Y, Li X, Tao W, Li B, Wang Y*, Yang L, Systems pharmacology uncovers Janus functions of botanical drugs: activation of hostdefense system and inhibition of influenza virus replication. IntegrativeBiology. 2013 Jan 28;5(2):351-71. [GreenMedInfo 报道][ World Biomedical Frontiers 报道] [RealNaturalResponsible NaturalHealth News]

93.  Tao W, Xu X, Wang X, Li B, Wang Y*, Li Y, Yang L, Network pharmacology-based prediction of the active ingredients and potential targetsof Chinese herbal Radix Curcumae formula for application to cardiovasculardisease. Journal of Ethnopharmacology, 2013, 145(1):1-10. 



92.  Li B, Xu X, Wang X, Yu H, Li X, Tao W, Wang Y*, Yang L, A systems biology approach to understanding the mechanisms of action of Chinese herbs fortreatment of cardiovascular disease. Int. J. Mol. Sci. 2012 Oct19;13(10):13501-20. [Pharmaceutical Intelligence 报道]

91.  Wang X, Xu X, Tao W, Li Y, Wang Y*, Yang L, A systems biology approach to uncover pharmacological synergy in herbal medicines with applications to cardiovascular disease. Evidence-Based Complementary andAlternative Medicine. 2012:519031.

90.  Li X, Xu X, Wang J, Yu H, Wang X, Yang H, XuH, Tang S, Li Y, Yang L, Huang L, WangY*, Yang S, A System-Level Investigation into the Mechanisms of Chinese Traditional Medicine: Compound Danshen Formula for Cardiovascular DiseaseTreatment. PLoS ONE, 2012;7(9):e43918.

89.  Yu H, Chen J, Xu X, Li Y, Zhao H, Fang Y, LiX, Zhou W, Wang W, Wang Y*. A Systematic Prediction of Multiple Drug-Target Interactions from Chemical, Genomicand Pharmacological Data. PLoS ONE, 2012, 7(5):e37608.

88.  Li Q, Fang Y, Li X, Zhang H, Liu M, Yang H,Kang Z, Li Y, Wang Y*,Mechanism of the plant cytochrome P450 for herbicide resistance: a modelling study. Journal of Enzyme Inhibition and Medicinal Chemistry, 2012; EarlyOnline: 1–10.

87.  Xu X, Wang X, Li Y, Wang Y*, Yang L, A large-scale association study for nanoparticle C60 uncovers mechanisms of nanotoxicity disrupting the nativeconformations of DNA/RNA. Nucleic Acids Research, 2012 Sep; 40(16):7622-32.

86.  Wang F, Ma Z, Li Y, Wang J, Wang Y*, Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitorsof the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis. Journalof Molecular Modeling, 2012 Jul; 18(7):3227-3242.

85.  Xu X, Zhang W, Huang C, Li Y, Yu H, Wang Y*, Duan J, Ling Y, A Novel Chemometric Method for the Prediction of Human Oral Bioavailability. Int. J.Mol. Sci. 2012, 13(6):6964-6982.

84.  Zhang H, Yao Y, Yang H, Wang X, Kang Z, Li Y,Li G, Wang Y*, Molecular Dynamics and Free Energy Studies on the Carboxypeptidases Complexed withPeptide/Small molecular Inhibitor: Mechanism for Drug Resistance. InsectBiochem Mol Biol. 2012 Aug;42(8):583-95.

83.  Liu J, Liu M, Yao Y, Wang J, Li Y, Li G, Wang Y*, Identification of novel potential β-N-acetyl-D-hexosaminidase inhibitors by virtual screening,molecular dynamics simulation and MM-PBSA calculations. Int. J. Mol. Sci. 2012,13(4):4545-4561.

82.  Wang X, Xu X, Ma M, Zhou W, Wang Y*, Yang L. pH-dependent Channel Gating in Connexin26 Hemichannels Involves Conformational Changes inN-terminus. Biochim Biophys Acta. 2012 May;1818(5):1148-57.

81.  Xu X, Li R, Ma M, Wang X, Wang Y*, Zou H, Multidrug resistance protein P-glycoprotein does not recognize nanoparticle C60: experiment and modeling. Soft Matter,2012, 8(10): 2915-2923.

80.  Xu X, Ma Z, Wang X, Xiao Z, Li Y, Xue Z, Wang Y*. Water's potential role:insights from studies of the p53 core domain. Journal of Structural Biology,2012, 177(2): 358-366.

79.  Xu X, Wang X, Xiao Z, Li Y, Wang Y*. Probing the structural and functional link between mutation- and pH-dependent hydration dynamics andamyloidosis of transthyretin. Soft Matter, 2012, 8(2):324-336.

78.  Wang X, Xu X, Zhu S, Xiao Z, Ma Z, Li Y, Wang Y*, Molecular dynamics simulation of conformational heterogeneity in Transportin 1. Proteins:Structure, Function, and Bioinformatics. 2012, 80(2):382-397.

77.  Wang F, Li Y, Ma Z, Wang X, Wang Y*, Structural determinants of benzodiazepinedione/peptide-based p53-HDM(2) inhibitors using 3D-QSAR,docking and molecular dynamics. Journal of Molecular Modeling. 2012,18(1):295-306.

76.  Ma Z, Xue Z, Zhang H, Li Y, Wang Y*, Local and global Effects of Mg2+ on Ago and miRNA-target interactions. J Mol Mode, 2012,18(8):3769-3781.

75.  Li Q, Kong X, Xiao Z, Zhang L, Wang F, ZhangH, Li Y, Wang Y*, Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitorsusing 3D-QSAR, docking and molecular dynamics. Journal of Molecular Modeling,2012 Jun;18(6):2279-89.

74.  Wang J, Wang F, Xiao Z, Sheng G, Li Y, Wang Y*. Molecular simulation of a series of benzothiazole PI3Kα inhibitors: probing the relationship betweenstructural features, anti-tumor potency and selectivity. Journal of MolecularModeling, 2012, 18(7):2943-2958.

73.  Liu Z, Li Y*, Zhang S, Wang Y. Structure Requirements for 4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and Docking Studies. Asian J Chem.,2012, 24(6):2450-2460.


72.  Zhang M, Zhang X, Li Y*, Fan W, Wang Y, Hao M, Zhang S, Ai C, Investigation on quantitative structure activity relationships andpharmacophore modeling of a series of mGluR2 antagonists. International Journalof Molecular Sciences, 2011, 12(9):5999-6023.

71.  Hao M, Li Y*, Wang Y, Zhang S, A classification study of human β3-adrenergic receptor agonists using BCUT descriptors. Molecular Diversity,2011, 15(4):877-887.

70.  Wang X, Xu X, Ma Z, Huo Y, Xiao Z, Li Y, Wang Y*, Dynamic mechanisms for pre-miRNA binding and export by Exportin-5. RNA, 2011, 17(8):1511-1528.

69.  Hao M, Li Y, Wang Y*, Yan Y, Zhang S, Li G, Yang L, Combined 3D-QSAR, molecular docking and molecular dynamics study onpiperazinyl-glutamate-pyridines/pyrimidines as potent P2Y12 antagonists forinhibition of platelet aggregation. Journal of Chemical Information and Modeling, 2011, 51(11):2560-2572. 

68.  Zhou W, Li Y, Wang X, Wu L, Wang Y*, MiR-206-mediated dynamic mechanism of the mammalian circadian clock. BMC Systems Biology, 2011,5:141.

67.  Hao M, Li Y, Wang Y*, Zhang S, A classification study of respiratory syncytial virus (RSV) inhibitors by variable selection with random forest.International Journal of Molecular Sciences, 2011, 12:1259-1280.

66.  Xiao Z, Wang X, Xu X, Zhang H, Li Y, Wang Y*, Base- and Structure-Dependent DNA Dinucleotide-Carbon Nanotube Interactions: MolecularDynamics Simulations and Thermodynamic Analysis. The Journal of PhysicalChemistry C. 2011, 115(44):21546-21558. [cover paper]

65.  Li Q, Zhang L, Ma Z, Kong X, Wang F, Zhang H, Wang Y*, Probing Structural Features and Binding Mode of 3-Arylpyrimidin-2,4-diones within Houseflyγ-Aminobutyric Acid (GABA) Receptor. International Journal of MolecularSciences, 2011, 12(9):6293-6311.

64.  Hao M, Li Y, Wang Y*, Zhang S. Prediction of P2Y12 antagonists using anovel genetic algorithm-support vector machine coulpled approach. AnalyticaChimica Acta, 2011, 690(1):53-63.

63.  Wang F, Ma Z, Li Y, Zhu S, Xiao Z, Zhang H, Wang Y*, Development of insilico models for pyrazoles and pyrimidine derivatives as cyclin-dependentkinase 2 inhibitors. Journal of Molecular Graphics and Modelling, 2011,30:67-81.

62.  Zhang H, Li Y, Wang X, Wang Y*, Probing the Structural Requirements of A-typeAurora Kinase Inhibitors Using 3D-QSAR and Molecular Docking Analysis. Journalof Molecular Modeling, 2011, 18(3):1107-1122.

61.  Liu J, Zhang H, Xiao Z, Wang F, Wang X, Wang Y*, Combined 3D-QSAR,Molecular Docking and Molecular Dynamics Study on Derivatives of Peptide Epoxyketoneand Tyropeptin-boronic acid as Inhibitors against β5 subunit of human 20SProteasome. International Journal of Molecular Sciences,  2011, 12(3):1807-1835.

60.  Zhang H, Li Y, Wang X, Xiao Z, Wang Y*, Insight into the Structural Requirements of Benzothiadiazine Scaffold-Based Derivatives asHepatitis C Virus NS5B Polymerase Inhibitors Using 3D-QSAR, Molecular Dockingand Molecular Dynamics. Current Medicinal Chemistry, 2011, 18(26):4019-4028. 

59.  Liu J, Wang F, Ma Z, Wang X, Wang Y*, Structural Determination of Three Different Series of Compounds as Hsp90 Inhibitors Using3D-QSAR Modeling, Molecular Docking and Molecular Dynamics Methods.International Journal of Molecular Sciences, 2011, 12(2):947-956.

58.  Hao M, Li Y, Wang Y, Zhang S, A Classification Study of Respiratory Syncytial Virus (RSV) Inhibitors by Variable Selection with Random Forest.International Journal of Molecular Sciences, 2011, 12(2):1259-1280.

57.  Xu X, Fu J, Wang H, Zhang B, Wang X, Wang Y*, Influence of P-glycoprotein on Embryotoxicity of Antifouling Biocides to Sea Urchin(Strongylocentrotus intermedius). Ecotoxicology, 2011, 20(2):419-28. 

56.  Xu X, Wang X, Xiao Z, Li Y, Wang Y*, Two TPX2-Dependent Switches Control the Activity of Aurora A. PLoS ONE, 2011, 6(2):e16757. 

55.  Xu X, Yang W, Wang X, Li Y, Wang Y*, Ai C, Dynamic Communication between Androgen and Coactivator:Mutually-Induced ConformationalPerturbations in Androgen Receptor Ligand-Binding Domain. Proteins:Structure,Function, and Bioinformatics, 2011, 79:1154-1171.

54.  Wang H, Li Y, Huang H, Xu X, Wang Y*, Toxicity evaluation of single and mixed antifouling biocides using the Strongylocentrotus intermediussea urchin embryo test. Environmental Toxicology & Chemistry Journal, 2011,30:692-703. 

53.  Xu X, Li Y, Wang Y, Wang Y*, Assessment of toxic interactions of heavy metals inmulti-component mixtures using sea urchin embryo-larval bioassay. Toxicology inVitro, 2011, 25:294-300. 

52.  Xu X, Wang X, Li Y, Wang Y, Wang Y*, Acute Toxicity and Synergism of Binary Mixtures of Antifouling Biocides with Heavy Metals toEmbryos of Sea Urchin Glyptocidaris Crenularis. Human & ExperimentalToxicology, 2011, 30:1009-1021.

51.  Liu Z, Li Y*, Zhang S, Wang Y. Insights into the Structure Requirements for4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and DockingStudies. Asian J Chem., 2011.



50.  Hao M, Li Y*, Wang Y, Zhang S. Prediction of PKCθ inhibitory activityusing the random forest algorithm. International Journal of Molecular Sciences,2010, 11(9):3413-3433.

49.  WangY*, Li Y, Ma Z, Yang W, Ai C. Mechanism of microRNA-targetinteraction:molecular dynamics simulations and thermodynamics analysis. PLOSComputational Biology, 2010,6(7):e1000866. 

48.  Wang Z, Li Y, Ai C, Wang Y*, In Silico Prediction of Estrogen Receptor SubtypeBinding Affinity and Selectivity Using Statistical Methods and MolecularDocking with 2-Arylnaphthalenes and 2-Arylquinolines. International Journal ofMolecular Sciences, 2010, 11(9):3434-3458.

47.  Wang X, Yang W, Xu X, Zhang H, Li Y, Wang Y*. Studies ofBenzothiadiazine Derivatives as Hepatitis C Virus NS5B Polymerase Inhibitors Using3D-QSAR, Molecular Docking and Molecular Dynamics. Current Medicinal Chemistry,2010, 17(25):2788-2803. 

46.  Wang X, Yang W, Xu X, Zhang H, Li Y, Wang Y*. Toward a system-levelunderstanding of microRNA pathway via mathematical modeling. BioSystems, 2010,100(1):31-38. 

45.  Xu X, Yang W, Li Y, Wang Y*, Discovery of estrogen receptor modulators:a reviewof virtual screening and SAR Efforts. Expert Opinion on Drug Discovery, 2010,5(1):21-31.

44.  Wang H, Huang H, Ding J, Wang Y*. Embryotoxicity and teratogenicity of the pesticideindoxacarb to sea urchin (Strongylocentrotus intermedius). Water Science andTechnology, 2010, 61(11):2733-9. 

43.  Wei S, Ji Z, Zhang H, Zhang J, Wang Y, Wu W*. Isolation,biological evaluation and 3D QSAR studies on insecticidal/ narcoticsesquiterpene polyol esters. Journal of Molecular Modeling, 2010,17(4):681-693.

42.  Ai C, Li Y, Wang Y, Li W, Dong P, Ge G, Yang L. Investigation of bindingfeatures: Effects on the interaction between P450 2A6 and inhibitors. Journalof computational chemistry, 2010, 31(9):1822-1831.

41.  李燕*, 刘勇跃, 高峰, 王永华, 张述伟, 类黄酮化合物抑制恶性疟原虫的预测模型,2010, 27(4):485-491.

40.  李燕*, 高峰, 王永华, 张述伟, 紫杉烷二萜类化合物的定量构效关系研究,化学通报,2010,4:342-349.

39.  高峰, 李燕*, 王永华, 张述伟, 紫杉醇类似物定量构效关系(QSAR)的研究, 计算机与应用化学,2010, 27(3):329-336.



38.  Wang G, Li Y, Liu X, Wang Y*, Understanding the Aquatic Toxicity ofPesticide:Structure-Activity Relationship and Molecular Descriptors toDistinguish the Ratings of Toxicity. QSAR & combinatorial Science, 2009,28(11-12):1418-1431.

37.  Ai C, Li Y, Wang Y, Chen Y, Yang L, Insight into the effects of chiralisomers quinidine and quinine on CYP2D6 inhibition. Bioorganic & medicinalchemistry letters, 2009, 19(3):803-806.

36.  Li Y, WangY, Ding J, Wang Y, Chang Y, Zhang S, In Silico Prediction of Androgenicand Nonandrogenic Compounds Using Random Forest. QSAR Comb Sci 2009,28(10):396-405.  

35.  高峰, 王永华, 李燕*, 张述伟, 钙调蛋白抑制剂预测模型研究,分子科学学报,2009, 25(3):168-173.

34.  韩勇, 李燕*, 王永华, 张述伟,ERK信号转导网络反馈机制的研究,分子科学学报,2009, 25(4):260-267.

33.  房华, 李燕, 王永华, 张述伟, 表皮生长因子受体激活的ERK信号转导通路的动力学模拟与分析,生物医学工程学杂志,2009, 26(2):327-333.

32.   孙雪峰, 丁君, 黄洪辉, 王媛, 王永华, 海胆胚胎不同发育期P-糖蛋白(P-glycoprotein)药物外排功能的研究,生态毒理学报,2009, 4(3).




31.  Sun X, Li Y, Liu X, Ding J, Wang Y*, Shen H, Chang Y,Classification of bioaccumulative and non-bioaccumulative chemicals usingstatistical learning approaches. Molecular Diversity, 2008, 12(3-4):157169.

30.  WangY*, Li Y, Ding J, Wang Y, Chang Y, Prediction of binding affinity forestrogen receptorα modulators using statistical learning approaches.Molecular Diversity, 2008, 12(2):93-102. 

29.  WangY*, Li Y, Ding J, Jiang Z, Chang Y, Estimation of bioconcentrationfactors using molecular electro-topological state and flexibility. SAR and QSARin Environmental Research, 2008,19(3-4):375-95. 

28.  Ai C, WangY, Yan Li, Li Y, Yang L, A 3D-QSAR Study ofCatechol-O-methyltransferase Inhibitors using CoMFA and CoMSIA.  QSAR & Combinatorial Science, 2008,27(10):11831192. 

27.  李燕*, 王永华, 张述伟, 核偏最小二乘法及其在P-glycoprotein抑制剂设计中应用,大连理工大学学报,2008, 48(5):735-937. (EI)

26.  李燕*, 王永华, 房华, 李兰婷, 张述伟, 紫杉醇类衍生物的定量结构-抗癌活性关系研究进展,中国药理学通报,2008, 24(3):288-293.

25.  贾艳平, 李燕, 周一兵, 王永华, 有机污染物生物富集因子的预测模型,大连水产学院学报,2008, 24(4):288-295.

24.  李艳红, 王永华, 杜逊甫, 李燕, 艾纯芝, 杨凌, 人类转运蛋白中致病性nsSNPs的预测, 辽宁师范大学学报:自然科学版,2008, 31(3):317-321.

23.  Fang H, Li Y, Wang Y, Zhang S, Dynamic model and regulatory mechanism ofintegrated erk signal pathway activated by epidermal growth factor, The 4rdInternational Conference on Natural Computation (ICNC’08), IEEE ComputerSociety, P348-354, 2008. (EI).



22. WangY, Li Y, Wang B, Stochastic Simulations of the Cytochrome P450 Cycle.The journal of physical chemistry. B., 2007, 111 (16):4251-4260.

21.  WangY, Li Y, Wang B, An In Silico Method for Screening Nicotine Derivativesas Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial LeastSquares. Int J Mol Sci. 2007, 8(2):166-179.

20.  李燕, 王永华, 杨凌, 张述伟, 蒋达, 刘长厚, 杨胜利, 黄酮衍生物作为P-糖蛋白抑制剂的构效关系研究,大连理工大学学报,2007,47(1), 15-20. (EI)

19.  李兰婷, 李燕, 王永华, 张述伟, 杨凌, 雄激素受体干扰物的活性预测模型的研究,计算机与应用化学,2007, 24:110-115.

18.  李兰婷, 李燕, 王永华, 张述伟, 基于分子参数的血脑屏障通透性预测模型,中国药物化学杂志,2007, 17:221-228.

17.  李兰婷, 李燕, 王永华, 张述伟, 杨凌, 基于分子参数的药物小肠吸收预测模型,分子科学学报:中英文版,2007,4:013.

16.  李兰婷, 李燕, 王永华, 张述伟, 杨凌, 基于分子参数的CYP2C9抑制剂的预测模型,计算机与应用化学,2007,24:939-943.

15.  贾艳平, 王永华, 周一兵, 李燕, 雄激素受体干扰物的活性预测模型的研究,计算机与应用化学,2007, 24(11):1469-1474.



14.  WangY, Li Y, Li Y, Ma X, Yang S, Yang L, etc. Investigations into theAnalysis and Modeling of the Cytochrome P450 Cycle. The journal of physicalchemistry. B., 2006, 110(20):10139-43. 

13.  Li Y, WangY, Yang L, Zhang S, Liu C, Structural Determinants of Flavones Interactingwith the C-Terminal Nucleotide-Binding Domain as P-Glycoprotein Inhibitors.Internet Electronic Journal of Molecular Design, 2006, 5:1-12. 

12.  Li Y, WangY, Ling Y, Zhang S, Liu C, Impact of Molecular Hydrophobic Field onPassive Diffusion, P-Glycoprotein Active Efflux, and P-Glycoprotein Modulationof Steroids. Internet Electronic Journal of Molecular Design, 2006,5:60-78. 

11.  Li Y, WangY, Sun J, Li Y, Yang L, Distribution of the functional MDR1C3435Tpolymorphism in the Han population of China. Swiss Medical Weekly. 2006136:377-382.

10.  Li Y, WangY, LI Y, Yang L. MDR1 Gene Pharmacogenetics and the Clinical Relevance.Atca G enetica Sinica, 2006, 33:93-104 .

9.  Li Y, WangY, Li Y, Yang L, Prediction of the Deleterious nsSNP in ABCBTransporters. FEBS Letters, 2006, 580(30):6800-6806.

8.  WangY, Wang H, Wang Y, Yang C, Yang L, Han K, Theoretical Study of theMechanism of Acetaldehyde Hydroxylation by Compound I of CYP2E1. Journal ofPhysical Chemistry B., 2006, 110 (12):6154-6159.

7   李燕, 王永华, 杨凌, 张述伟, 刘长厚, 基于3D-药效团的P-糖蛋白和细胞色素P4503A4的协同作用机理研究,分子科学学报,200622(4):237-242.

6.  蒋达, 王永华, 李燕等, 基元通量模式预测酵母生长现象,高等学校化学学报,2006, 27(9):1683-1685.

5.     WangY, Li Y, Yang S, Yang L, Classification of Substrates and Inhibitors ofP-Glycoprotein Using Unsupervised Machine Learning Approach. J Chem Informmodel , 2005, 45(3):750-757. 

4.     WangY, Li Y, Yang S, Yang L, An Insilico Approach for Screening Flavonoidsas P-glycoprotein Inhibitors Based on Bayesian-regularized Neural Network. JComput Aid Mol Des, 2005, 19(3):137-147. 

3.     WangY, Li Y, Li Y, Yang S, Yang L, Modeling Km Values UsingElectrotopological State:Substrates for Cytochrome P450 3A4-MediatedMetabolism. Bioorg Med Chem Lett.2005, 15(18):4076-4084.

2.     Li Y, Wang Y, Yang L, Zhang S, Liu C, Yang S, Comparison ofSteroid Substrates and Inhibitors of P-Glycoprotein by 3D-QSAR Analysis.Journal of Molecular Structure, 2005, 733(1):110-118.

1.    Wang Y, Han K, Yang S, Yang L.Structural Determinants of Steroids for Cytochrome P4503A4-Mediated Metabolism.J Mol Struc-THEOCHEM, 2004, 710:215-221.

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