李卫华

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，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

主要从事人工智能药物设计和蛋白质/酶的计算模拟研究工作。运用人工智能技术和计算模拟方法，围绕P450酶介导的药物代谢、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 Med Chem, J Cheminf, J Chem Inf Model, J Chem Theory Comput, Mol Pharm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】

• Jingnan Xu, Meiling Zhan, Mengyu Tong, Guixia Liu, Yun Tang, and Weihua Li*. Prediction of intrinsic clearance using an explainable learning framework integrating molecular fingerprints and graph representation. European Journal of Medicinal Chemistry, 2026, 315, 118996.

• Changda Gong, Jiaojiao Fang, Guixia Liu, Yun Tang*, and Weihua Li*. ULCYP: A multitask model for predicting P450 inducers based on positive-unlabeled learning. Journal of Chemical Information and Modeling, 2026, 66, 5838−5850.

• Yuxin Zhang, Yingjie Yang, Meiling Zhan, Guixia Liu, Yun Tang*, and Weihua Li*. CypGEM: a geometry-aware and edge-enhanced graph transformer model for predicting sites of metabolism mediated by cytochromes P450. Journal of Chemical Information and Modeling, 2026, 66, 5880−5896.

• Jiaojiao Fang, Changda Gong, Keyun Zhu, Xiang Li, Chen Yang, Zhixing Zhang, Guixia Liu, Yun Tang*, and Weihua Li*. Prediction of intravenous pharmacokinetic parameters across multiple species by a multifidelity deep learning framework. Journal of Chemical Information and Modeling, 2026, 66, 1035-1049.

• Meiling Zhan, Xiang Li, Le Xiong, Wenxiang Song, Jiaojiao Fang, Guixia Liu, Yun Tang, and Weihua Li*. UGTformer: A pretrained graph transformer model for predicting UDP-glucuronosyltransferase-mediated drug metabolism. Journal of Cheminformatics, 2026, 18, 33.

• 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. Journal of Medicinal Chemistry, 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. Journal of Cheminformatics, 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. Journal of Chemical Information and Modeling, 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. Journal of Chemical Information and Modeling, 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. Chemical Research in Toxicology, 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. Journal of Chemical Information and Modeling, 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. Molecular Pharmaceutics. 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. Chemical Research in Toxicology, 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. Chemical Research in Toxicology, 2022, 35, 1614−1624.

• 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. Chemical Research in Toxicology, 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. Journal of Chemical Information and Modeling, 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. Journal of Chemical Information and Modeling, 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. Journal of Chemical Information and Modeling, 2020, 60, 1540-1550.