李卫华 教授，博士生导师
Email：whli.at.ecust.edu.cn（用@替换.at.）
【个人简介】
1999年毕业于安徽师范大学化学系，获得学士学位；2002年毕业于华南师范大学化学系，获得硕士学位；2005年毕业于中科院上海药物研究所，获得博士学位。2005年9月至2007年6月在华东理工大学药学院从事博士后研究；2007年7月至2009年6月获得日本学术振兴会（JSPS）奖学金，在日本千叶大学药学部从事博士后研究。2009年9月到华东理工大学药学院工作，获聘副研究员；2018年9月晋升教授。
【研究方向】
1）蛋白质/酶的计算模拟和药物设计
2）人工智能方法在药物发现和设计中的应用
近年来一直从事蛋白质/酶的计算模拟和计算机辅助药物设计工作。运用分子模拟和药物设计技术，围绕药物代谢酶P450介导的药物代谢、化合物ADMET性质预测、核受体FXR的药物发现和设计等方面开展研究。研究工作先后发表于JChem Inf Model, J Chem Theory Comput, Chem Eur J, Front Pharmacol, Chem Res Toxicol, Drug Metab Dispos等期刊。作为主持人先后承担国家自然科学基金、上海市自然科学基金等科研项目；作为项目骨干参与新药创制重大专项和国家重点研发计划等国家重点课题。
【近期主要论著】
1)Junhao Li, Yang Zhou, Yun Tang, Weihua Li*, and Yaoquan Tu*. Dissecting the structural plasticity and dynamics of cytochrome P450 2B4 by molecular dynamics simulations.J. Chem. Inf. Model.2020,60, 5026-5035.
2)Yue Chen, Junhao Li, Zengrui Wu, Guixia Liu, Honglin Li, Yun Tang*, and Weihua Li*. Computational insight into the allosteric activation mechanism of farnesoid X receptor.J. Chem. Inf. Model.2020, 60, 1540-1550.
3)Junhao Li, Yun Tang, Weihua Li*, and Yaoquan Tu*. Mechanistic insights into the regio- and stereoselectivities of testosterone and dihydrotestosterone hydroxylation catalyzed by CYP3A4 and CYP19A1. Chem. Eur. J.2020, 26, 6214-6223.
4)Yuhan Xue, Junhao Li, Zengrui Wu, Guixia Liu, Yun Tang, and Weihua Li*. Computational insights into the different catalytic activities of CYP3A4 and CYP3A5 towards schisantherin E. Chem. Biol. Drug Des.2019, 93, 854-864.
5)Junhao Li, Hongxiao Zhang, Guixia Liu, Yun Tang, Yaoquan Tu* and Weihua Li*. Computational insight into vitamin K1 ω-hydroxylation by cytochrome P450 4F2. Front. Pharmacol.2018, 9, 1065.
6)Yue Chen, Hongbin Yang, Zengrui Wu, Guixia Liu, Yun Tang, and Weihua Li*. Prediction of Farnesoid X receptor disruptors with machine learning methods. Chem. Res. Toxicol.2018, 31, 1128-1137.
7)Hanwen Du, Junhao Li, Yingchun Cai, Hongxiao Zhang, Guixia Liu, Yun Tang*, and Weihua Li*. Computational investigation of ligand binding to the peripheral site in CYP3A4: Conformational dynamics and inhibitor discovery. J. Chem. Inf. Model.2017, 57, 616-626.
8)Hanwen Du, Yingchun Cai, Hongbing Yang, Hongxiao Zhang, Yuhan Xue, Guixia Liu, Yun Tang, and Weihua Li*. In silicoprediction of chemicals binding to aromatase with machine learning methods. Chem. Res. Toxicol.2017, 30, 1209-1218.
9)Junhao Li, Hanwen Du, Zengrui Wu, Haixia Su, Guixia Liu, Yun Tang*, and Weihua Li*. Interactions of omeprazole-based analogues with cytochrome P450 2C19: A computational study. Mol. BioSyst.2016, 12, 1913-1921.
10)Junhao Li, Jinya Cai, Haixia Su, Hanwen Du, Juan Zhang, Shihui Ding, Guixia Liu, Yun Tang*, and Weihua Li*. Effects of protein flexibility and active site water molecules on prediction of sites of metabolism for cytochrome P450 2C19 substrates. Mol. BioSyst.2016, 12, 868-878.
11)Lei Wang, Pei Si, Yayun Sheng, Yingjie Chen, Ping Wan, Xu Shen, Yun Tang, Lili Chen*, andWeihua Li*. Discovery of new non-steroidal Farnesoid X Receptor (FXR) modulators through 3D shape similarity search and structure-based virtual screening.Chem. Biol. Drug Des.2015, 85, 481-487.
12)Huang Huang, Pei Si, Lei Wang, Yong Xu, Jin Zhu, Hualiang Jiang, Weihua Li*, Lili Chen*, and Jian Li*. Design, synthesis, and biological evaluation of novel non-steroidal FXR antagonists: molecular bases of FXR antagonism. ChemMedChem2015, 10, 1184-1199.
13)Jinya Cai, Junhao Li, Juan Zhang, Shihui Ding, Guixia Liu,Weihua Li*, and Yun Tang*. Computational insights into inhibitory mechanism of azole compounds against human aromatase.RSC Adv.2015, 5, 90871-90880.
14)Yayun Sheng, Yingjie Chen, Lei Wang, Guixia Liu, Weihua Li*, and Yun Tang*. Effects of protein flexibility on the site of metabolism prediction for CYP2A6 substrates.J. Mol. Graph. Model.2014, 54, 90-99.
15)Weihua Li, Jing Fu, Feixiong Cheng, Mingyue Zheng, Jian Zhang, Guixia Liu, and Yun Tang. Unbinding pathways of GW4064 from human farnesoid X receptor as revealed by molecular dynamics simulations. J. Chem. Inf. Model.2012, 52, 3043-3052.
16)Jing Fu, Pei Si, Mingyue Zheng, Lili Chen*, Xu Shen, Yun Tang, and Weihua Li*. Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking.Bioorg. Med. Chem. Lett.2012, 22, 6848-6853.
17)Weihua Li#, Jie Shen#, Guixia Liu, Yun Tang, and Tyuji Hoshino. Exploring coumarin egress channels in human cytochrome P450
18)Feixiong Cheng, Yue Yu, Yadi Zhou, Zhonghua Shen, Wen Xiao, Guixia Liu, Weihua Li*, Philip W. Lee, and Yun Tang*. Insights into molecular basis of cytochrome P450inhibitory promiscuity of compounds. J. Chem. Inf. Model.2011, 51, 2482-2495.
19)Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li*, Guixia Liu, Philip W. Lee, and Yun Tang*. Classification of cytochrome P450 inhibitors and noninhibitors using combined classifiers.J. Chem. Inf. Model.2011, 51, 996-1011.
20)Jie Shen, Feixiong Cheng, You Xu, Weihua Li*, and Yun Tang*. Estimation of ADME properties with substructure pattern recognition. J. Chem. Inf. Model.2010,50, 1034-1041.
