Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
Z. Li, X. Li, Y.-Y. Huang, Y. Wu, L. Zhou, R. Liu, D. Wu, L. Zhang, H. Liu, X. Xu, Y. Zhang, J. Cui, C.-G. Zhan, X. Wang, H.-B. Luo
This paper identifies potent SARS-CoV-2 main protease inhibitors using accelerated free energy perturbation-based virtual screening of existing drugs, finding 15 inhibitors from 25 predicted drugs.
Proceedings of the National Academy of Sciences · Oct 13, 2020Peer-reviewedBiophysics