杨胜勇 教授（硕士生导师、博士生导师）
单位：四川大学华西医院生物治疗国家重点实验室
通讯地址：成都市高新区高朋大道科园四路 1 号
E-mail：yangsy101@sina.com
简历
1996～1999 年 四川大学化学学院 博士研究生
1995 年 新加坡南洋理工大学 访问学者
1999～2001 年 香港科技大学 博士后
2001～2002 年 四川大学化工学院 教授
2002～2005 年 加拿大 Calgary 大学研究助理
2005 年至今 四川大学华西医院生物治疗国家重点实验室 教授、博士生导师
研究方向
1. 药物的结构修饰与优化
2. 新型药物设计方法研究

3. 计算机辅助药物分子设计
主要研究课题及成果
1. 教育部新世纪优秀人才资助计划（教育部，2009-2011）
2. 药物分子设计核心技术与软件产品的研究开发（科技部 863 项目， 2006-2010）
3. 新型选择性极光激酶 A/B 抑制剂的设计研究（国家自然科学基金，2008-2010）
4. 以吡唑并嘧啶酮和噻吩并嘧啶酮为核心骨架结构的 PLK1 抑制剂的设计合成和抗肿瘤活
性研究（国家自然科学基金，2009-2011）
5. 基于支持向量机的药代动力学特征和毒性预测研究（四川省青年基金，2008-2011）
代表性论著
1. Huan-Zhang Xie, Lin-Li Li, Ji-Xia Ren, Jun Zou, Yu-Quan Wei, and Sheng-Yong Yang*.
Pharmacophore modeling study based on known spleen tyrosine kinase inhibitors together with virtual screening for identifying novel inhibitors. Bioorg. Med. Chem.
Lett. 2009, in print, doi:10.1016/j.bmcl.2009.02.049.
2. Hui Zhang, Ming-Li Xiang, Chang-Ying Ma, Qi Huang, Wei Li, Yang Xie, Yu-Quan Wei, and Sheng-Yong Yang*. Three-class classification models of logS and logP derived by using GA–CG–SVM approach. Mol. Divers. 2009, in print, doi: 10.1007/ s11030-009- 9108-1.
3. Sheng-Yong Yang*, Qi Huang, Chang-Ying Ma, Hui Zhang, Ru Bai, Ming-Li Xiang,
Qi-Zhi Teng, Bing Shi and Yu-Quan Wei. An integrated scheme for dealing with feature selection and parameters optimization simultaneously in SVM modeling and its application to predicting ADMET properties. Artif. Intell. Med. 2009, in print., doi:10.1016/j.artmed. 2008.07.001.
4. Hui Zhang, Ming-Li Xiang, Ying-Lan Zhao, Yu-Quan Wei and Sheng-Yong Yang*. Support vector machine and pharma- cophore based prediction models of multidrug resistance protein 2 (MRP2) inhibitors. Eur. J. Pharm. Sci. 2009, 36: 451～457.
5. Hui-Yuan Wang, Lin-Li Li, Zhi-Xing Cao, Shi-Dong Luo, Yu-Quan Wei and Sheng-Yong
Yang*. A specific pharmacophore model of aurora B kinase inhibitors and virtual screening studies based on it. Chem. Bio. Drug Des. 2009, 73: 115～126.
6. Qing-Qing Xie, Huan-Zhang Xie, Ji-Xia Ren, Lin-Li Li, and Sheng-Yong Yang*.
Pharmacophore modeling studies of type I and type II kinase inhibitors of Tie2. J.
Mol. Graph. Model. 2009, 27: 751～758.

7. Hui Zhang, Qing-Yi Chen, Ming-Li Xiang, Chang-Ying Ma, Qi Huang, Sheng-Yong Yang*.
In silico prediction of mito- chondrial toxicity by using GA-CG-SVM approach.
Toxicology in vitro. 2009, 23: 134~140.
8. 杨丽君, 贾若, 杨胜勇*. 应用 MM/PBSA 方法研究 CDK2 活性口袋内溶剂水分子对 CDK2-
配体结合自由能的影响. 化学学报. 2009, 67(3): 255～260.
9. Ruo Jia, Li-Jun Yang, Sheng-Yong Yang*. Binding energy contributions of the conserved bridging water molecules in CDK2-inhibitor complexes: A combined QM/MM study. Chem. Phys. Lett. 2008, 460: 300～305.
10. Hui-Yuan Wang, Sheng-Yong Yang*, Ying-Lan Zhao, Zhi-Xing Cao, Pei-Du Jiang,
Shi-Dong Luo, Yu-Zhu Zheng, Luo-Ting Yu and Yu-Quan Wei. Pharmacophore modeling and virtual screening for designing potential PLK1 inhibitors. Bioorg. Med. Chem. Lett.
2008, 18: 4972～4977.
11. Jun Zou, Huan-Zhang Xie, Sheng-Yong Yang*, Ji-Xia Ren and Jin-Juan Chen. Toward more accurate pharmacophore mo- deling: generation of a comprehensive receptor-based pharmacophore model of CDK2 and comparison with ligand-based pharmacophore models. J. Mol. Graph. Model. 2008, 27: 430～438.
12. Xiao-Qiang Deng, Hui-Yuan Wang, Ying-Lan Zhao, Ming-Li Xiang, Pei-Du Jiang,
Zhi-Xing Cao, Yu-Zhu Zheng, Shi-Dong Luo, Le-Ting Yu, Yu-Quan Wei, Sheng-Yong Yang*.
Pharmacophore modeling and docking study for identification of new Aurora-A kinase inhibitors. Chem. Bio. Drug Des. 2008, 71: 533～539.
13. Chang-Ying Ma, Sheng-Yong Yang*, Hui Zhang, Ming-Li Xiang, Qi Huang and Yu-Quan
Wei. Prediction models of human plasma protein binding rate and oral bioavailability derived by using GA-CG-SVM method. J. Pharm. Biomed. Ana. 2008, 47: 677~682.
14. Jun Zou, Yi-Dong Wang, Fan-Xin Ma, Ming-Li Xiang, Bing Shi, Yu-Quan Wei,
Sheng-Yong Yang*. Detailed conforma- tional dynamics of juxtamembrane region and activation loop in c-Kit kinase activation process. Proteins. 2008, 72: 323～332.
15. Sheng-Yong Yang*, Jun Zou, Ming-Li Xiang, Guo-Bin Xie, Bing Shi, Yu-Quan Wei.
Whether proton transition to the triphosphate tail of ATP occurs at protein kinase environment: A Car-Parrinello ab initio molecular dynamics study. Int. J. Quan. Chem.
2008, 108: 1239～1245.
16. 邓小强，向明礼，贾若，杨胜勇*. 选择性的激酶 ATP 竞争性抑制剂设计方法研究进展.
药学学报. 2007, 42(12): 1232～1236.
17. Sheng-Yong Yang*, Ming-Li Xiang, Li-Juan Chen, Guo-Bin Xie, Bing Shi, Yu-Quan
Wei, Tom Ziegler. Free energy profiles for monomer capture in Grubbs- and SHOP-Type

olefin polymerization catalysts: A constraint ab initio molecular dynamics study.
J. Comput. Chem. 2007, 28: 513～518.
18. Sheng-Yong Yang, Tom Ziegler. A combined Car-Parrinello QM/MM dynamic study on the propagation and termination steps of ethylene polymerization catalyzed by
[Cp2ZrR-?Me-B(C6F5)3] (R = Me, Pr). Organometallics. 2006, 25(4): 887～900.
19. Miklos J. Szabo, N. M. Galea, A. Michalak, Sheng-Yong Yang, L. F. Groux, W. E.
Piers, T. Ziegler. Copolymeri- zation of ethylene with polar monomers: chain propagation and side reactions. A DFT theoretical study using zwitterionic Ni(II) and Pd(II) catalysts. J. Am. Chem. Soc. 2005, 127(42): 14692～14703.
20. Sheng-Yong Yang, Miklos J. Szabo, Artur Michalak, Thomas Weiss, Warren E. Peiers,
Richard F. Jordan and Tom Ziegler. The exploration of neutral azoligand based Grubbs
Pd(II) complex as potential catalyst for the co-polymerizaiton of ethylene with acrylonitrile. A theoretical study based on density functional theory.
Organometallics. 2005, 24: 1242～1251.
21. Miklos J. Szabo, N. M. Galea, A. Michalak, Sheng-Yong Yang, L. F. Groux, W. E.
Piers, T. Ziegler. Copolymeri- zation of ethylene with polar monomers by anionic substitution. Theoretical study based on acrylonitrile and the Brookhart diimine catalyst. Organometallics. 2005, 24(9): 2147～2156.
22. Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard, Tom Ziegler. Optimizing the structures of Minimum and transition states on the free energy surface. J. Phys.
Chem. A. 2005, 109(1): 197～204.
23. Sheng-Yong Yang, Paul Fleurat-Lessard, Iordan Hristov, Tom Ziegler. Free energy profiles for the identity SN2 reactions Cl- + CH3Cl and NH3 + H3BNH3: A constraint ab initio molecular dynamics study. J. Phys. Chem. A. 2004, 108: 9461～9468.
24. Yi-Zhi Huang, Sheng-Yong Yang*, Xiang-Yuan Li. An investigation of the acomaticity of transition metal heter- ocyclic complexes by conventional criteria and indices of aromaticity. J. Organomet. Chem. 2004, 689: 1050～1056.