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1) 2017Äê:

1. J Wang, Y Li*, Y Yang, J Du, M Zhao, F Lin, S Zhang, B Wang. Systems Pharmacology dissection of multi-scale mechanisms of action for herbal medicines in treating rheumatoid arthritis. Mol. Pharmaceutics 2017, 14(9):3201-3217. (SCI, IF: 4.44).

2. Y Li*, J Wang, F Lin, Y Yang, S Chen. A Methodology for Cancer Therapeutics by Systems Pharmacology-Based Analysis: A Case Study on Breast Cancer-Related Traditional Chinese Medicines. PLoS ONE, 2017, 12(1): e** (SCI, IF: 3.057).

3. Y Yang, Y Li,* J Wang, K Sun, W Tao, Z Wang, W Xiao, Y Pan, S Zhang, Y Wang. Systematic Investigation of Ginkgo biloba Leaves for Treating Cardio-cerebrovascular Diseases in an Animal Model. ACS Chem. Biol. 2017, 12, 1363?1372. (SCI, IF: 5.09)

4. J Wang, Y Li, * Y Yang, X Chen, J Du, Q Zheng, Z Liang, Y Wang. A New Strategy for Deleting Animal drugs from Traditional Chinese Medicines based on Modified Yimusake Formula. SCI. Rep.-UK. 2017, 7: 1504. (SCI, IF: 5.228)

5, F Lin, F Li, C Wang, J Wang, Y Yang, L Yang, Y Li,* Mechanism Exploration of Arylpiperazine Derivatives Targeting the 5-HT2A Receptor by In Silico Methods, Molecules, 2017, 22(7): 1064 (SCI, IF: 2.861)

2) 2016Äê:

6. F Lin, X Fu, C Wang, S Jang, J Wang, S Zhang, L Yang, Y Li*. QSAR, Molecular Docking and Molecular Dynamics on 3C-like Protease Inhibitors. Acta Phys. Chim. Sin. 2016, 32(11):2693-2708. (SCI, IF: 0.844).

7. J Wang, Y Yang, Y Li*, YH Wang. Computational Study Exploring the Interaction Mechanism of Benzimidazole Derivatives as Potent Cattle Bovine Viral Diarrhea Virus Inhibitors. J. Agric. Food Chem. 2016, 64 (29):5941¨C5950. (SCI, IF: 2.857).

8. Q Wu, X Li*, Q Gao, J Wang, Y Li*, L Yang. Interaction mechanism exploration of HEA derivatives as BACE1 inhibitors by in silico analysis. Molecular BioSystems, 2016, 12(4):1151-1165. (SCI, IF: 2.829).

9. Y Yang, Y Li*, Y Pan, J Wang, F Lin, C Wang, S Zhang, L Yang. Computational Analysis of Structure-Based Interactions for Novel H1¨CAntihistamines. Int. J. Mol. Sci. 2016, 17(1):129-147. (SCI, IF: 3.257).

3) 2015Äê:

10. J Zhang, Y Li*, S S Chen, L Zhang, J Wang, Y Yang, S Zhang, Y Pan, Y Wang, L Yang. Systems pharmacology dissection of the anti-inflammatory mechanism for the medicinal herb Folium Eriobotryae. Int J Mol Sci, 2015, 16(2):2913-2941. (SCI, IF: 3.257)

11. Y Li*, J Wang, Y Xiao, Y Wang, S Chen, Y Yang, A Lu, S 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, 175(4): 301-314. (SCI, IF=3.055).

12. Y Li*, J Zhang, W Gao, L Zhang, Y Pan, S Zhang, Y Wang*. Insights on structural characteristics and ligand binding mechanisms of CDK2. Int. J. Mol. Sci. 2015, 16:9314-9340. (SCI, IF:3.257).

13. J Wang, Y Li*, Y Yang, J Du, S Zhang, L Yang. In silico research to assist the investigation of carboxamides derivatives as potent TRPV1 antagonists. Mol. BioSyst., 2015, 11(11):2885-2899. (SCI, IF=3.210)

14. Y Li*, J Zhang, L Zhang, X Chen, Y Pan, S Chen, S Zhang, Z Wang, W Xiao*, L Yang, Y Wang. Systems pharmacology to decipher the combinational anti-migraine effects of Tianshu Formula. J Ethnopharmacol, 2015, 174(4):45-56. (SCI, IF=3.055)

15. J Zhang, Y Li*, S Chen, L Zhang, J Wang, Y Yang, S Zhang, Y Pan, Y Wang, L Yang. Systems pharmacology dissection of the anti-inflammatory mechanism for the medicinal herb folium eriobotryae. Int. J. Mol. Sci. 2015, 16:2913-2941. (SCI, IF: 3.257).

16. Y Li*, D Wang, Y Yang, J Zhang, C Han, J Wang, W Gao, G Zhang, X Sun, B Wang, S Zhang, L Yang. The 3D-QSAR and pharmacophore studies of pyrimidine derivatives as HCV replication (replicase) inhibitor. Medicinal Chemistry Research, 2015, 24:2033-2042. (SCI, IF: 1.436)

17. Y Wang, C Zheng, C Huang, Y Li*, X Chen, Z Wu, Z Wang, W Xiao, B Zhang. Systems pharmacology dissecting holistic medicine for treatment of complex diseases: an example using cardiocerebrovascular diseases treated by TCM. Evid-based Compl Alt, 2015,20:1-19.(SCI:1.931)

4) 2014Äê:

18. J Zhang, Y Li*, X Chen, Y Pan, S Zhang, Y Wang. Systems pharmacology dissection of multi-scale mechanisms of action for herbal medicines in stroke treatment and prevention. PLoS ONE, 2014, 9(8): e102506. (SCI, IF: 3.730)

19. M Wu, Y Li*, X Fu, J Wang, S Zhang, L Yang. Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method. Int. J. Mol. Sci. 2014, 15(9):15475-15502. (SCI, IF: 3.257)

20. Y Li*, H He, J Wang, C Han, J, S Zhang, L Yang. Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods, J Mol Struct 2014, 1074: 294-301 (SCI, IF: 1.602)

21. J Zhang, Y Li*, S Zhang, L Yang. Structural requirements for colchicine binding site-targeted 2-arylthiazolidine-4-carboxylic acid amides derivatives as melanoma antagonists. Med Chem. 2014, 10(3): 277-286 (SCI, IF: 1.458)

22. Y Li*, C Han, J Wang, S Zhang, L Yang. Investigation into the Mechanism of Eucommia ulmoides Oliv. Based on A Systems Pharmacology Approach. J Ethnopharmacol, 2014, 151(1): 452-460. (SCI, IF=2.998)

5) 2013Äê:

23. Y Li*, C Han, J Wang, S Zhang, L Yang. Insight into the structural features of pyrazolopyrimidine and pyrazolopyridine-based B-RafV600E kinase inhibitors by computational explorations. Chem Biol & Drug Des. 2013, 83(6): 643-655 (SCI, IF: 2.469)

24. Y Yang, J Wang, Y Li*, S Zhang, L Yang. Structure Determinants of Indolin-2-on-3-spirothiazolidinones as MptpB Inhibitors: An In Silico Study. Soft Matter, 2013, 9: 11054-11077. (SCI, IF=3.909)

25. Y Li*, W Gao, F Li, J Wang, J Zhang, Y Yang, S Zhang, L Yang. An In Silico Exploration of the Interaction Mechanism of Pyrazolo[1,5-a]pyrimidine Type CDK2 Inhibitors. Mol BioSyst. 2013, 9: 2266-2281. (SCI, IF: 3.534)

26. J Wang, F Li, Y Li*, Y Yang, S Zhang, L Yang. Structural features of falcipain-3 inhibitors: an in silico study. Mol BioSyst. 2013, 9(9): 2296-2310. (SCI, IF: 3.534)

27. J Wang, F Li, Y Li*, Y Yang, B Wang, S Zhang, L Yang. Insight into the structural requirements of benzimidazole derivatives as interleukin-2 inducible T-cell kinase inhibitors by computational explorations. Int J Quantum Chem. 2013, 113: 2385-2396 (SCI, EI, IF: 1.357)

28. Q Wu, Q Gao, H Guo, D Li, J Wang, W Gao, C Han, Y Li*, L Yang. Inhibition mechanism exploration of quinoline derivatives as PDE10A inhibitors by in silico analysis. Mol Bio Syst. 2013, 9: 386-397. (SCI, IF: 3.534)

29. J Wang, Y Li*, Y Yang, S Zhang, L Yang. Profiling the structural determinants of heteroarylnitrile scaffold-based derivatives as falcipain-2 inhibitors by in silico methods. Curr Med Chem, 2013, 20(15): 2032-2042 (SCI, IF: 4.859).

30. W Zhou, C Huang, Y Li*, J Duan, L Yang. A systematic identification of multiple toxin-target interactions based on chemical, genomic and toxicological data. Toxicology, 2013, 304: 173-184. (SCI, IF: 3.681)

6) 2012Äê:

31. Y Li*, M Hao, H Ren, S Zhang, X Wang, Z Ma, G Li, L Yang. Exploring the structure requirement for PKC¦È inhibitory activity of pyridinecarbonitrile derivatives: an in-silico analysis. J Mol Graph Model, 2012, 34: 76-88 (SCI, IF: 2.184).

32. Y Li*, W Wu, H Ren, J Wang, S Zhang, G Li, L Yang. Exploring the structure determinants of pyrazinone derivatives as PDE5 3HC8 inhibitors: An in silico analysis. J Mol Graph Model, 2012, 34: 76-88 (SCI, IF: 2.184).

33. J Liu, Y Li*, S Zhang, C Ai, Y Yan. Studies of phenylethynyl-pyrrolo[1,2-a]pyrazine as mGluR5 antagonists using 3D-QSAR method. Asian J Chem, 2012, 24(1): 238-248 (SCI, IF: 0.266).

34. J Liu, Y Li*, H Zhang, S Zhang, L Yang. Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics. J Mol Model, 2012, 18(3): 991-1001. (SCI, IF: 1.797).

35. Z Liu, Y Li*, S Zhang, Y Wang. 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. (SCI, IF: 0.266).

36. C Huang, Y Li*, H Ren, J Wang, L Shao, S Zhang, G Li, L Yang. Yang. Insight into the structural determinants of imidazole scaffold-based derivatives as P38 MAP Kinase inhibitors by computational explorations. Curr Med Chem, 2012, 19(23): 4024-4037 (SCI, IF: 4.859).

37. Y Mao, Y Li*, M Hao, S Zhang, C Ai. Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors. J Mol Model, 2012, 18(5):2185-2198. (SCI, IF: 1.797).

38. X Xu, Z Ma, X Wang, Z Xiao, Y Li, Za Xue, Y Wang*. Water's potential role: insights from studies of the p53 core domain. J Struct Bio, 2012, 177: 358-366 (SCI, IF: 3.670).

39. H Zhang, Y Li, X Wang, Y Wang*. Probing the Structural Requirements of A-type Aurora Kinase Inhibitors Using 3D-QSAR and Molecular Docking Analysis. J Mol Model. 2012, 18:1107-1122(SCI, IF£º1.797).

40. J Wang, F Wang, Z Xiao, G Sheng, Y Li, Y Wang*. Molecular simulation of a series of benzothiazole PI3K¦Á inhibitors: probing the relationship between structural features, anti-tumor potency and selectivity, J Mol Model, 2012, 18:2943-2958 (SCI, IF: 1.797).

41. X Xu, X Wang, Z Xiao, Y Li, Y Wang*. Probing the structural and functional link between mutation- and pH-dependent hydration dynamics and amyloidosis of transthyretin. Soft Matter, 2012, 8(2): 324-336 (SCI, IF: 4.390)

42. X Wang, X Xu, W Tao, Y Li, Y Wang*, L Yang. A systems biology approach to uncover pharmacological synergy in herbal medicines with applications to cardiovascular disease. Evid-Based Compl Alt 2012, doi:10.1155/2012/51903 (SCI, IF: 4.774).

43. X Wang, X Xu, Y Li, X Li, W Tao, B Li, Y Wang, L Yang. Systems pharmacology uncovers Janus functions of botanical drugs: activation of host defense system and inhibition of influenza virus replication. Integr Biol (Camb)., 2012, Nov 20. (SCI, IF: 4.509) [Epub ahead of print]

44. W Tao, X Xu, X Wang, B Li, Y Wang, Y Li, L Yang. Network pharmacology-based prediction of the active ingredients and potential targets of Chinese herbal Radix Curcumae formula for application to cardiovascular disease. J Ethnopharmacol. 2012, Nov 6. pii: S0378-8741(12)00727-1. doi: 10.1016/j.jep.2012.09.051. [Epub ahead of print] (SCI, IF: 3.014)

45. Q Li, Y Fang, X Li, H Zhang, M Liu, H Yang, Z Kang, Y Li, Y Wang. Mechanism of the plant cytochrome P450 for herbicide resistance: a modelling study. J Enzyme Inhib Med Chem. 2012, Oct 11. [Epub ahead of print] doi:10.3109/**.2012.719505 (SCI, IF: 1.617)

46. X Li, X Xu, J Wang, H Yu, X Wang, H Yang, H Xu, S Tang, Y Li, L Yang, L Huang, Y Wang, S Yang. A system-level investigation into the mechanisms of Chinese Traditional Medicine: Compound Danshen Formula for cardiovascular disease treatment. PLoS One. 20127(9):e43918. (SCI, IF: 4.092)

47. X Xu, W Zhang, C Huang, Y Li, H Yu, Y Wang, J Duan, Y Ling. A novel chemometric method for the prediction of human oral bioavailability. Int J Mol Sci. 2012, 13(6): 6964-6982. (SCI, IF: 2.598)

48. H Yu, J Chen, X Xu, Y Li, H Zhao, Y Fang, X Li, W Zhou, W Wang, Y Wang. A systematic prediction of multiple drug-target interactions from chemical, genomic, and pharmacological data. PLoS One. 2012 7(5): e37608. (SCI, IF: 4.092)

49. X Xu, X Wang, Y Li, Y Wang, L Yang. A large-scale association study for nanoparticle C60 uncovers mechanisms of nanotoxicity disrupting the native conformations of DNA/RNA. Nucleic Acids Res, 2012, 40:7622-7632.(SCI, IF: 8.026)

50. J Liu, M Liu, Y Yao, J Wang, Y Li, G Li, Y Wang. Identification of Novel Potential ¦Â-N-Acetyl-D-Hexosaminidase Inhibitors by Virtual Screening, Molecular Dynamics Simulation and MM-PBSA Calculations. Int J Mol Sci. 2012, 13(4): 4545-4563 (SCI, IF: 2.598)

51. H Zhang, Y Yao, H Yang, X Wang, Z Kang, Y Li, G Li, Y Wang. Molecular dynamics and free energy studies on the carboxypeptidases complexed with peptide/small molecular inhibitor: mechanism for drug resistance. Insect Biochem Mol Biol. 2012, 42(8): 583-595. (SCI, IF: 3.246)

52. Z Ma, Z Xue, H Zhang, Y Li, Y Wang. Local and global effects of Mg2+ on Ago and miRNA-target interactions. J Mol Model. 2012, 18(8): 3769-3781. (SCI, IF: 1.797)

53. F Wang, Z Ma, Y Li, J Wang, Y Wang. Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis. J Mol Model. 2012, 18(7): 3227-3242. (SCI, IF: 1.797).

54. X Wang, X Xu, S Zhu, Z Xiao, Z Ma, Y Li, Y Wang. Molecular dynamics simulation of conformational heterogeneity in transportin 1. Proteins. 2012, 80(2): 382¨C397. (SCI, EI, IF: 3.392)

55. Q Li, X Kong, Z Xiao, L Zhang, F Wang, H Zhang, Y Li, Y Wang. Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitors identified using 3D-QSAR, docking and molecular dynamics. J Mol Model. 2012, 18(6): 2279-2289. (SCI, IF: 1.797).

56. J Wang, F Wang, Z Xiao, G Sheng, Y Li, Y Wang. Molecular simulation of a series of benzothiazole PI3K¦Á inhibitors: probing the relationship between structural features, anti-tumor potency and selectivity. J Mol Model. 2012, 18(7): 2943-2958. (SCI, IF: 1.797).

57. F Wang, Y Li, Z Ma, X Wang, Y Wang. Structural determinants of benzodiazepinedione/peptide-based p53-HDM(2) inhibitors using 3D-QSAR, docking and molecular dynamics. J Mol Model, 2012, 18(1): 295-306 (SCI, IF=1.797).

58. H Zhang, Y Li, X Wang, Y Wang. Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis. J Mol Model. 2012, 18(3): 1107-1122(SCI, IF=1.797).

59. H Zhang, Y Yao, H Yang, X Wang, Z Kang, Y Li, G Li, Y Wang. Molecular dynamics and free energy studies on the carboxypeptidases complexed with peptide/small molecular inhibitor: Mechanism for drug resistance. Insect Biochem Molec, 2012, 42(8): 583-595. (SCI, IF=3.246)

60. Z Liu, Y Li*, H Ren, S Zhang, Y Wang, G Li, L Yang. 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.(SCI:0.355)

7) 2011Äê:

61. P Bao, X Zhang, H Ren, Y Li*, Z Mu, S Zhang, G Li, L Yang. Structural Requirements of N-Substituted Spiropiperidine Analogues as Agonists of Nociceptin/Orphanin FQ Receptor. Int J Mol Sci, 2011, 12: 8961-8981.(SCI, IF: 2.598).

62. M Hao, X Zhang, H Ren, Y Li*, S Zhang, F Luo, M Ji, G Li, L Yang. In silico identification of structure requirement for novel thiazole and oxazole derivatives as potent fructose 1,6-bisphosphatase inhibitors. Int J Mol Sci, 2011, 12:8161-8180. (SCI, IF: 2.598).

63. H Zhang, Y Li*, X Wang, Z Xiao, Y Wang. Insight into the structural requirements of benzothiadiazine scaffold-based derivatives as Hepatitis C Virus NS5B polymerase inhibitors using 3D-QSAR, molecular docking and molecular dynamics. Curr Med Chem, 2011, 18(26): 4019-4028. (SCI, IF: 4.859).

64. M Hao, Y Li*, Y Wang, Y Yan, S Zhang. Combined 3D-QSAR, molecular docking and molecular dynamics study on piperazinyl-glutamate-pyridines/pyrimidines as potent P2Y12 antagonists for inhibition of platelet aggregation. J Chem Inf Model, 2011, 51, 2560-2572. (SCI, EI, IF: 4.675).

65 M Hao, Y Li*, Y Wang, S Zhang. Prediction of P2Y12 antagonists using a novel genetic algorithm-support vector machine coulpled approach. Anal Chim Acta, 2011, 690:53-63. (SCI, EI, IF: 4.555).

66. M Zhang, X Zhang, Y Li*, W Fan, Y Wang, M Hao, S Zhang, C Ai. Investigation on quantitative structure activity relationships and pharmacophore modeling of a series of mGluR2 antagonists. Int J Mol Sci, 2011, 12: 5999-6023. (SCI, IF: 2.598).

67. M Hao, Y Li*, H Li, S Zhang. Investigation of the structure requirement for 5-HT6 binding affinity of arylsulfonyl derivatives: a computational study. Int J Mol Sci, 2011, 12: 5011-5030. (SCI, IF: 2.598).

68. M Hao, Y Li*, Y Wang, S Zhang. A classification study of human ¦Â3-adrenergic receptor agonists using BCUT descriptors, Mol Divers, 2011, 15(4): 877-887. (SCI, IF: 3.153).

69. M Hao, Y Li*, S Zhang, W Yang. Investigation on the binding mode of benzothiophene analogs as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies. J Enzyme Inhib Med Chem, 2011, 26(6):792-804. (SCI, IF: 1.617).

70. J Liu, Y Li*, S Zhang, Z Xiao, C Ai. Studies of new fused benzazepine as selective dopamine D3 receptor antagonists using 3D-QSAR, molecular docking and molecular dynamics. Int J Mol Sci, 2011, 12: 1196-1221. (SCI, IF: 2.598).

71. M Hao, Y Li*, Y Wang, S Zhang. A classification study of respiratory syncytial virus (RSV) inhibitors by variable selection with Random Forest. Int J Mol Sci, 2011, 12: 1259-1280. (SCI, IF: 2.598).

72. Y Yan, Y Li*, S Zhang, C Ai. Studies of tricyclic piperazine/piperidine furnished molecules as novel integrin ¦Áv¦Â3 /¦ÁIIb¦Â3 dual antagonists using 3D-QSAR and molecular docking. J Mol Graph Model, 2011, 29: 747-762. (SCI, EI, IF: 2.184).

73 Y Han, Y Li*, J Liu, Y Wang, S Zhang. Dynamic analysis of feedback loops in extra-cellular signal regulated kinase signal network. J Next Gene Inform Technol, 2011, 2(1): 88-96.

74. Z Xiao, X Wang, X Xu, H Zhang, Y Li, Y Wang*. Base- and Structure-Dependent DNA Dinucleotide-Carbon Nanotube Interactions: Molecular Dynamics Simulations and Thermodynamic Analysis. J Phys Chem C. 2011, 115(44): 21546-21558(SCI, IF: 4.805).

75. X Wang, X Xu, Z Ma, Y Huo, Z Xiao, Y Li, Y Wang*. Dynamic mechanisms for pre-miRNA binding and export by Exportin-5. RNA, 2011, 17: 1511-1528 (SCI, IF: 6.09).

76. W Zhou, Y Li, X Wang, L Wu, Y Wang. MiR-206-mediated dynamic mechanism of the mammalian circadian clock. BMC Syst Biol, 2011, 5:141 (SCI, IF=3.148)

77. F Wang, Z Ma, Y Li, S Zhu, Z Xiao, H Zhang, Y Wang. Development of in silico models for pyrazoles and pyrimidine derivatives as cyclin-dependent kinase 2 inhibitors. J Mol Graph Model. 2011, 30: 67-81. (SCI, IF: 2.184)

78. X Wang, X Xu, Z Ma, Y Huo, Z Xiao, Y Li, Y Wang. Dynamic mechanisms for pre-miRNA binding and export by Exportin-5. RNA. 2011, 17(8): 1511-1128. (SCI, IF=5.095)

79. X Xu, X Wang, Z Xiao, Y Li, Y Wang. Two TPX2-dependent switches control the activity of Aurora A. PLoS One. 2011, 6(2): e16757. (SCI, IF: 4.092)

80. X Xu, W Yang, X Wang, Y Li, Y Wang, C Ai. Dynamic communication between androgen and coactivator: mutually induced conformational perturbations in androgen receptor ligand-binding domain. Proteins. 2011, 79(4): 1154-1171. (SCI, EI, IF: 3.392)

81. H Wang, Y Li, H Huang, X Xu, Y Wang. Toxicity evaluation of single and mixed antifouling biocides using the Strongylocentrotus intermedius sea urchin embryo test. Environ Toxicol Chem. 2011, 30(3): 692-703. (SCI, EI, IF: 2.809)

82. X Xu, X Wang, Y Li, Y Wang, Y Wang. Acute toxicity and synergism of binary mixtures of antifouling biocides with heavy metals to embryos of sea urchin Glyptocidaris crenularis. Hum Exp Toxicol. 2011, 30(8): 1009-1021. (SCI, EI, IF: 1.772)

83. X Xu, Y Li, Y Wang, Y Wang. Assessment of toxic interactions of heavy metals in multi-component mixtures using sea urchin embryo-larval bioassay. Toxicol In Vitro. 2011, 25(1): 294-300. (SCI, EI, IF: 2.775)

8) 2010Äê:

84. B Zhang, Y Li*, H Zhang, C Ai. 3D-QSAR and molecular docking studies on derivatives of MK-0457, GSK** and SNS-314 as inhibitors against Aurora B kinase. Int J Mol Sci, 2010, 11: 4326-4347. (SCI, IF: 2.598).

85. M Hao, Y Li*, Y Wang, S Zhang. Prediction of PKC¦È inhibitory activity using the random forest algorithm. Int J Mol Sci, 2010, 11: 3413-3433. (SCI, IF: 2.598).

86. Z Wang, Y Li, C Ai, Y Wang. In silico prediction of estrogen receptor subtype binding affinity and selectivity using statistical methods and molecular docking with 2-arylnaphthalenes and 2-arylquinolines. Int J Mol Sci. 2010, 11(9): 3434-3458.(SCI, IF: 2.598)

87. Y Wang, Y Li, Z Ma, W Yang, C Ai. Mechanism of microRNA-target interaction: molecular dynamics simulations and thermodynamics analysis. PLoS Comput Biol. 2010, 6(7): e**. (SCI, IF: 5.215)

88. C Ai, Y Li, Y Wang, W Li, P Dong, G Ge, L Yang. Investigation of binding features: Effects on the interaction between P450 2A6 and inhibitors. J Comput Chem, 2010, 31(9), 1822-1831(SCI, IF: 4.583).

89. X Xu, W Yang, Y Li, Y Wang. Discovery of estrogen receptor modulators: a review of virtual screening and SAR efforts. Expert Opin Drug Discov. 2010, 5(1): 21-31. (SCI, IF: 2.116)

90. X Wang, Y Li, X Xue, Y Wang. Toward a system-level understanding of micro RNA pathway via mathematical modeling. BioSystems. 2010, 100(1): 31-38. (SCI, IF: 1.784)

91. X Wang, W Yang, X Xu, H Zhang, Y Li, Y Wang*. Studies of benzothiadiazine derivatives as Hepatitis C Virus NS5B polymerase inhibitors using 3D-QSAR, molecular docking and molecular dynamics. Curr Med Chem, 2010, 17(25): 2788-2803 (SCI, IF: 4.859).

9) 2009Äê:

92. Y Li, Y Wang, J Ding, Y Wang, Y Chang, S Zhang. In silico prediction of androgenic and nonandrogenic compounds using Random Forest. QSAR Comb Sci, 2009, 28(4): 396¨C405 (SCI, IF: 3.027)

93. C Ai, Y Li, Y Wang, Y Chen, L Yang. Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition. Bioorg Med Chem Lett, 2009, 19(3): 803-806. (SCI, IF: 2.554)

94. G Wang, Y Li, X Liu, Y Wang. Understanding the Aquatic Toxicity of Pesticide: Structure-Activity Relationship and Molecular Descriptors to Distinguish the Ratings of Toxicity. QSAR & Comb Sci, 2009, 28:11-12, 1418 -1431 (SCI, IF: 3.027)

10) 2008Ä꼰֮ǰ:

95. X Sun, Y Li, X Liu, J Ding, Y Wang, H Shen, Y Chang. Classification of bioaccumulative and non-bioaccumulative chemicals using statistical learning approaches. Mol Divers, 2008, 12(3-4): 157-169. (SCI, IF: 3.153)

96. Y Wang, Y Li, J Ding, Y Wang, Y Chang. Prediction of binding affinity for estrogen receptor¦Á?modulators using statistical learning approaches. Mol Divers, 2008, 12(2): 93-102. (SCI, IF: 3.153)

97. H Fang, Y Li*, Y Wang, S Zhang. Dynamic model and regulatory mechanism of integrated ERK signal pathway activated by epidermal growth factor. Fourth International Conference on Natural Computation (ICNC¡¯08), IEEE Computer Society. 2008, 2: 348¨C354 (CPCI-S, EI).

98. C Ai, Y Wang, Y Li, Y Li, L Yang. A 3D-QSAR Study of Catechol-O-methyltransferase Inhibitors using CoMFA and CoMSIA. QSAR Comb Sci, 2008, 27(10): 1183-1192. (SCI, IF: 4.1)

99. Y Wang, Y Li, J Ding, Z Jiang, Y Chang. Estimation of bioconcentration factors using molecular electro-topological state and flexibility. SAR QSAR Environ Res, 2008, 19(3-4): 375-395. (SCI, IF: 2.086)

100. Y Wang, Y Li, B Wang. Stochastic simulations of the cytochrome P450 catalytic cycle. J Phys Chem B. 2007, 111(16): 4251-4260. (SCI, IF: 3.471).

101. Y Wang, Y Li, B Wang. An In Silico Method for Screening Nicotine Derivatives as Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial Least Squares. Int J Mol Sci, 2007, 8, 166-179. (SCI, IF: 2.279)

102. Y Li, Y Wang, L Yang, S Zhang, C Liu. Structural determinants of flavones interacting with the C-terminal nucleotide-binding domain as P-glycoprotein inhibitors. Internet Electronic Journal of Molecular Design, 2006, 5(1): 1-12.

103. Y Li, Y Wang, L Yang, S Zhang, C Liu. Impact of molecular hydrophobic field on passive diffusion, P-glycoprotein active efflux, and P-glycoprotein modulation of steroids. Internet Electronic Journal of Molecular Design, 2006, 5(2): 60-78.

104. Y Li, Y Wang, Y Li, L Yang. Prediction of the Deleterious nsSNP in ABCB Transporters. FEBS Letters, 2006, 580(30): 6800-6806. (SCI, IF: 3.538).

105. Y Li, Y Wang, J Sun, Y Li, L Yang. Distribution of the functional MDR1 C3435T polymorphism in the Han population of China. Swiss Med Wkly. 2006, 136(23-24): 377-382 (SCI, IF: 1.895).

106. Y Wang, Y Li, Y Li, X Ma, S Yang, L Yang. Investigations into the analysis and modeling of the cytochrome P450 cycle. J Phys Chem B, 2006, 110(20): 10139¨C10143 (SCI, IF: 3.471).

107. Y Li, Y Wang, Y Li, L Yang. MDR1 Gene Polymorphisms and Clinical Relevance. Acta Genetica Sinica, 2006, 33 (2): 93-104.

108. Y Li, Y Wang, L Yang, S Zhang, C Liu, S Yang. Comparison of Steroid Substrates and Inhibitors of P-Glycoprotein by 3D-QSAR Analysis. J Mol Struct, 2005, 733: 111-118. (SCI, IF: 1.634)

109. Y Wang, Y Li, S Yang, L Yang. Classification of Substrates and Inhibitors of P-Glycoprotein Using Unsupervised Machine Learning Approach. J Chem Inf Model, 2005, 45: 750-757. (SCI, IF: 4.675)

110. Y Wang, Y Li, S Yang, L Yang. An In Silico Approach for Screening Flavonoids as P-glycoprotein Inhibitors Based on Bayesian-regularized Neural Network. J Comput Aid Mol Des, 2005, 19(3): 137-147. (SCI, IF: 3.386)

111. Y Wang, Y Li, Y Li, S Yang, L Yang. Modeling Km Values Using Electrotopological State: Substrates for Cytochrome P450 3A4-Mediated Metabolism. Bioorg Med Chem Lett, 2005, 15(18): 4076-4084. (SCI, IF: 2.554)
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