Yan Li, Ph. D.
Associate Professor
Email: [email protected]
Phone: +86-139-1794-5784
Address: 826 Zhangheng Road
BIOGRAPHY
Dr. Yan Li received her Ph.D. at Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences in 2010. In July of the same year, she joined the Key Laboratory Bioorganic Chemistry in the institute for scientific research. She was promoted to associate researcher in May, 2013. Since October 2019, she has been working in the School of Pharmacy at Fudan University, as a full associate professor.
Dr. Li's research focuses on three interconnected areas: (1) developing novel CADD and AIDD algorithms; (2) precision drug design targeting challenging systems, particularly protein-protein interactions (PPIs); and (3) elucidating drug mechanisms of action to optimize lead compounds using integrated computational and AI approaches. She has published over 50 SCI papers in peer-reviewed journals and has hosted two projects supported by the National Natural Science Foundation of China.
Structure-based drug design
Protein-ligand binding affinity prediction
Lead discovery and optimization
Small-molecular regulators targeting protein-protein interactions
Education
2005.9-2010.7 Ph. D. | State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, China Major: Molecular modeling and computer-aided drug design Advisor: Prof. Wang |
2001.9-2005.7 B. S. | Department of Chemistry, University of Science and Technology of China, Hefei, Anhui province, China Major: Chemistry Advisor: Prof. Youcheng Liu, Academician of Chinese Academy of Sciences |
Professional Experiences
2019.10-now
| Department of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai, China Position: Associate Professor
|
2013.5-2019.9
| State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, China Position: Associate Professor
|
2010.7-2013.4
| State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, China Position: Research Associate |
Teaching Activities
Chemical Analysis & Instrumental Analysis, two compulsory courses for undergraduates of pharmacy;
Introduction to modern Pharmacutical analysis, an elective course for graduates of pharmacy.
Grants & Projects
1. General program of NSFC (21472226) Development of Customized Scoring Functions for Proteases, 2015.1.1-2018.12.31
2. Youth program of NSFC (21102168) Mining of Characteristic Interaction Patterns on Protein-Protein Binding Interface and Its Applications in Structure-Based Drug Design, 2012.1-2014.12.31
3. Amgen’s Postdoc Fellowship Research Program (2017.11-2019.10), Structure-Based Design of Small-Molecule Modulators for Class B GPCRs
4. Amgen’s Postdoc Fellowship Research Program (2015.11-2017.10), Computational Methods for Structure-Based Design of GPCR Ligands
5. MSD Postdoc Fellowship Research Program (2013.9-2016.9) Development of Customized Scoring Functions for Structure-Based Drug Design
Awards & Honors
Shanghai Talent Development Fund (2016)
Second Prize of the Ministry of Education Natural Science Award (2012)
Memberships
Committee member of the Pharmaceutical Analysis Professional Committee of Shanghai Pharmaceutical Association 11th council.
Reviewer of Journal of Chromatography A, ACS Applied Materials & Interfaces, Analytica Chimica Acta and Analytical Chemistry.
Selected Publications（latest 5 yrs，<20 papers）
1. Wu, G.; Xiang, Y.; Liu, H.; Hu, C.; Li, Y.*; Feng, J.*; Li, Y.* Virtual screening combined with phase transition-FRET for discovery of small-molecule FcRn antagonists. Anal. Chem. 2025, 97, 10661-10670.
2. Zhang, Z.; Gao, R.; Zhao, M.; Zhang, X.; Gao, H.; Qi, Y.*; Wang, R.*; Li, Y.* Computational methods for predicting chemical reactivity of covalent compounds. J. Chem. Inf. Model. 2025, 65, 1140-1154.
3. Hu, X.; Yu, Z.; Zhu, H.; Cui, H.; Ning, F.; Dai, J.; Zhang, J.*; Li, Y.*; Zhang, X.* Synthesis of USP5-IN-1 derivatives as novel USP5 inhibitors with potent activity against cholangiocarcinoma cells. Bioorg. Med. Chem. 2025, 126, 118213.
4. Zhang, X.; Gao, H.; Qi, Y.; Li, Y.*; Wang, R.* Generation of rational drug-like molecular structures through a multiple-objective reinforcement learning framework. Molecules 2025, 30, 18.
5. Gong, Q.; Wang, H.; Zhou, M.; Zhou, L.; Wang, R.; Li, Y.* B-cell lymphoma-2 family proteins in the crosshairs: small molecule inhibitors and activators for cancer therapy. Med. Res. Review 2024, 44, 707-737.
6. Li, Y.*; Zhang, Z.; Wang, R. HydraMap v.2: Prediction of hydration sites and desolvation energy with refined statistical potentials. J. Chem. Inf. Model. 2023, 63, 4749-4761.
7. Ma, Q.; Zhu, L.; Zhang, Z.; Xiong, Y.; Li, Y.*; Lei, X. Synthesis, biological evaluation, and molecular modeling of ORM-10921 and its analogs as a2c-adrenoceptor antagonists. Arch Pharm, 2023, 356, 2300125.
8. Liu, H.; Su, M.; Lin, H.*; Wang, R.*; Li, Y.* Public data set of protein-ligand dissociation kinetic constants for quantitative structure-kinetics relationship studies. ACS Omega 2022, 22, 18985-18996.
9. Li, Y.; Fan, W.; Gong, Q.; Tian, J.; Zhou, M.; Li, Q.; Uwituze, L. B.; Zhang, Z.*; Hong, R.*; Wang, R. X.* Structure-Based Optimization of 3-Phenyl-N-(2-(3-phenylureido)ethyl)thiophene-2-sulfonamide Derivatives as Selective Mcl-1 Inhibitors. J. Med. Chem. 2021, 64, 10260-10285.
10. Zhang L.; Yao, D.; Zhou, F.; Zhang, Q.; Xia, Y.; Wang, Q.; Qin, A.; Zhao, J.; Li, D.; Li, Y.*; Zhou, L.*; Cao, Y.* Sci. Bull. 2021, 66, 1550-1558.
