李衛(wèi)華      教授   博士生導師

Email：whli.at.ecust.edu.cn（用@替換.at.）

【個人簡介】

1999年畢業(yè)于安徽師范大學化學系，獲學士學位；2002年畢業(yè)于華南師范大學化學系，獲碩士學位；2005年畢業(yè)于中國科學院上海藥物研究所，獲博士學位。2005年9月至2007年6月在華東理工大學藥學院從事博士后研究；2007年7月至2009年6月獲日本學術(shù)振興會（JSPS）獎學金，在日本千葉大學藥學部從事博士后研究。2009年9月到華東理工大學藥學院工作，歷任副研究員，教授。

【研究方向】

1）蛋白質(zhì)/酶的計算模擬和藥物設(shè)計

2）人工智能方法在藥物發(fā)現(xiàn)和設(shè)計中的應用

主要從事蛋白質(zhì)/酶的計算模擬和計算機輔助藥物設(shè)計研究工作。運用計算模擬和人工智能技術(shù)，圍繞P450酶介導的藥物代謝、化合物ADMET性質(zhì)預測、核受體的藥物發(fā)現(xiàn)和設(shè)計等方面開展研究。研究工作先后發(fā)表于J Chem Inf Model, J Chem Theory Comput, Chem Eur J, Mol Pharm, Chem Res Toxicol, Drug Metab Dispos等期刊。作為主持人先后承擔國家自然科學基金、上海市自然科學基金等科研項目；作為項目骨干參與國家重點研發(fā)計劃課題和新藥創(chuàng)制重大專項課題。

【近期主要論文】

? Xiang Li, Meiling Zhan, Jiaojiao Fang, Guixia Liu, Yun Tang*, and Weihua Li*. MMPK: A multimodal deep learning framework to predict human oral pharmacokinetic parameters. J. Med. Chem. 2025,68, 16678?16690.

? Changda Gong, Jiaojiao Fang, Yan Tang, Guixia Liu, Yun Tang*, and Weihua Li*. SGEDiff: a subgraph-enriched diffusion model for structure-based 3D molecular generation. J. Cheminform. 2025, 17, 175.

? Yan Tang, Jiaojiao Fang, Guixia Liu, Yun Tang, and Weihua Li*. Computational insights into the regioselective hydroxylation of nirmatrelvir metabolized by cytochrome P450 3A4.  J. Chem. Inf. Model. 2025, 65, 13346?13359.

? Yanjun Feng, Changda Gong, Jieyu Zhu, Guixia Liu, Yun Tang*, and Weihua Li*. Unraveling the ligand-binding sites of CYP3A4 by molecular dynamics simulations with solvent probes. J. Chem. Inf. Model. 2024, 64, 3451?3464.

? Jiaojiao Fang, Yan Tang, Changda Gong, Zejun Huang, Yanjun Feng, Guixia Liu, Yun Tang, and Weihua Li*. Prediction of cytochrome P450 substrates using the explainable multitask deep learning models. Chem. Res. Toxicol. 2024, 37, 1535?1548.

? 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.

? 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.

? 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.

? 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.

? 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.

? 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.

? 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.

? 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.

? 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.

? 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.

? 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.

更多論文：

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