Hybrid Monday Lecture Series
(open to the Rockefeller community)
Monday, March 4, 2024
Jiankun Lyu, Ph.D.
Assistant Professor and Head of the Evnin Family Laboratory of Computational Molecular Discovery, The Rockefeller University
Large Library Docking for New Chemotypes and Its Applications on AlphaFold2 Structures
Recommended Readings:
Lyu, Jiankun, et al. “AlphaFold2 structures template ligand discovery.” bioRxiv (2023): 2023-12.
Lyu, Jiankun, John J. Irwin, and Brian K. Shoichet. “Modeling the expansion of virtual screening libraries.” Nature Chemical Biology (2023): 1-7.
Bender, Brian J., et al. “A practical guide to large-scale docking.” Nature Protocols 16.10 (2021): 4799-4832.
Stein, Reed M., et al. “Property-unmatched decoys in docking benchmarks.” Journal of Chemical Information and Modeling 61.2 (2021): 699-714.
Lyu, Jiankun, et al. “Ultra-large library docking for discovering new chemotypes.” Nature 566.7743 (2019): 224-229.
