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，获学士学位；2002年毕业于华南师范大学化学系，获硕士学位；2005年毕业于中国科学院上海药物研究所，获博士学位。2005年9月至2007年6月在yl34511线路中心从事博士后研究；2007年7月至2009年6月获日本学术振兴会（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yl34511线路中心工作，历任副研究员，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

主要从事蛋白质/酶的计算模拟和计算机辅助药物设计研究工作。运用计算模拟和人工智能技术，围绕药物代谢酶P450介导的药物代谢、化合物ADMET性质预测、核受体的药物发现和设计等方面开展研究。研究工作先后发表于J Chem 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；作为项目骨干参与国家重点研发计划课题和新药创制重大专项课题。

【近期主要论文】

1) Longqiang Li, Zhou Lu, Guixia Liu, Yun Tang, and Weihua Li*. Machine learning models to predict cytochrome P450 2B6 inhibitors and substrates. Chem. Res. Toxicol. 2023, 36, 1332-1344.

2)   Yanjun Feng, Changda Gong, Jieyu Zhu, Guixia Liu, Yun Tang*, and Weihua Li*. Prediction of sites of metabolism of CYP3A4 substrates utilizing docking-derived geometric features. J. Chem. Inf. Model. 2023,  63, 4158-4169.

3)    Minjie Xu, Zhou Lu, Zengrui Wu, Minyan Gui, Guixia Liu, Yun Tang*, and Weihua Li*. Development of in silico models for predicting potential time-dependent inhibitors of cytochrome P450 3A4. Mol. Pharmaceut. 2023, 20, 194-205.

4)  Longqiang Li, Zhou Lu, Guixia Liu, Yun Tang, and Weihua Li*. In silico prediction of human and rat liver microsomal stability via machine learning methods. Chem. Res. Toxicol. 2022, 35, 1614−1624.

5)  Minjie Xu, Hongbin Yang, Guixia Liu, Yun Tang*, and Weihua Li*. In silico prediction of chemical aquatic toxicity by multiple machine learning and deep learning approaches. J. Appl. Toxicol. 2022, 42,1766- 1776.

6)  Xiaoxiao Zhang, Piaopiao Zhao, Zhiyuan Wang, Xuan Xu, Guixia Liu, Yun Tang, and Weihua Li*. In silico prediction of CYP2C8 inhibition with machine learning methods. Chem. Res. Toxicol.2021, 34, 1850-1859.

7)  Xiaoxiao Zhang, Minjie Xu, Zengrui Wu, Guixia Liu, Yun Tang, and Weihua Li*. Assessment of CYP2C9 structural models for site of metabolism prediction. ChemMedChem 2021, 16, 1754-1763.

8)  Junhao Li, Yue Chen, Yun Tang, Weihua Li*, and Yaoquan Tu*. Homotropic cooperativity of midazolam metabolism by cytochrome P450 3A4: Insight from computational studies. J. Chem. Inf. Model. 2021, 61, 2418-2426.

9) 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.

10) 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.

11) 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.

12) 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.

13) 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.

14) 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.

15) 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.

16) Hanwen Du, Yingchun Cai, Hongbing Yang, Hongxiao Zhang, Yuhan Xue, Guixia Liu, Yun Tang, and Weihua Li*. In silico prediction of chemicals binding to aromatase with machine learning methods. Chem. Res. Toxicol. 2017, 30, 1209-1218.

17) 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.

18) 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.

19) Lei Wang, Pei Si, Yayun Sheng, Yingjie Chen, Ping Wan, Xu Shen, Yun Tang, Lili Chen*, and Weihua 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.

20) 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.

21)  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. ChemMedChem 2015, 10, 1184-1199.

22)  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.

23)  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.

24)  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.

25) 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.

其它论文：

https://pubmed.ncbi.nlm.nih.gov/?term=%22Li%20Weihua%22%5Bau%5D%20and%20%22School%20of%20pharmacy%22%20and%20%22East%20China%20University%22%20%5Bad%5D&sort=date