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李卫华


李卫华 博士,教授

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,任副研究员;2018年9月晋升教授。

  

近年来一直从事生物大分子特别是蛋白质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的催化代谢机制、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工作。迄今为止已在本领域知名期刊J Chem Inf Model, J Chem Theory Comput, Front Pharmacol, Chem Res Toxicol, Drug Metab Dispos, Proteins, Mol Biosys, ChemMedChem等发表论文80余篇。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和863等国家重点课题。

  

研究方向:1)重大疾病相关的蛋白质/酶的计算模拟和药物设计;

2)人工智能/机器学习在药物发现和设计中的应用。

  

近期主要论著:


1) 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.


2) Yingchun Cai, Hongbin Yang, Weihua Li, Guixia Liu, Philip W. Lee, and Yun Tang. Computational prediction of site of metabolism for UGT-catalyzed reactions. J. Chem. Inf. Model. 2019, 59, 1085-1095.


3) Hongbin Yang, Chaofeng Lou, Lixia Sun, Jie Li, Yingchun Cai, Zhuang Wang, Weihua Li, Guixia Liu, and Yun Tang. admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. Bioinformatics 2019, 35, 1067-1069.


4) 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.


5) 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.


6) Zengrui Wu, Weihua Li, Guixia Liu, and Yun Tang. Network-based methods for prediction of drug-target interactions. Front. Pharmacol.2018, 9, 1134.



7) Yingchun Cai, Hongbin Yang, Weihua Li, Guixia Liu, Philip W Lee, and Yun Tang. Multi-classification prediction of enzymatic reactions for oxidoreductases and hydrolases using reaction fingerprints and machine learning methods. J. Chem. Inf. Model.2018, 58, 1169−1181.


8) Hongbin Yang, Lixia Sun, Zhuang Wang, Weihua Li, Guixia Liu, and Yun Tang. ADMETopt: A web server for ADMET optimization in drug design via scaffold hopping.J. Chem. Inf. Model. 2018, 58, 2051-2056.


9) 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.


10) 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.


11) 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.


12) 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.


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) 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.


15) 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.


16) 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.


17) 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.


18) 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.


19) Weihua Li#, Jie Shen#, Guixia Liu, Yun Tang, and Tyuji Hoshino. Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations. Proteins 2011, 79, 271-281.


20) 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.


21) 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.


22) 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.


网页发布时间: 2014-02-17