High Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Non-Covalent Inhibitor
A. Clyde, S. Galanie, D. W. Kneller, H. Ma, Y. Babuji, B. Blaiszik, A. Brace, T. Brettin, K. Chard, R. Chard, L. Coates, I. Foster, D. Hauner, V. Kertesz, N. Kumar, , R. Stevens
This paper identifies a novel non-covalent inhibitor of SARS-CoV-2 main protease through high throughput virtual screening, validated by biochemical assays, X-ray crystallography, and molecular dynamics simulations.
bioRxiv · Mar 27, 2021 · PreprintBiophysics