Fig. 1: The generative AI-powered Chemistry 42 platform designs novel SARS-CoV-2 main proteinase inhibitors.
From: A novel, covalent broad-spectrum inhibitor targeting human coronavirus Mpro
a Workflow of Chemistry 42 platform to generate SARS-CoV-2 main proteinase inhibitors. Performance of the design rounds is provided on the right side as bar charts, where SD- and SD+ are the number of inactives and actives in the single-dose experiments respectively, Tier I shows the number of compounds in the IC50 range of >10 µM, Tier II: between 10 µM and 1 µM, Tier III: 1 µM–500 nM, Tier IV: 500 nM–100 nM, Tier V: below 100 nM. The IC50 values of the most active isomers were considered only, less active stereoisomers were not considered in these statistics. b The structures of AI based Mpro inhibitors and IC50 (measurement after 90 min incubation, mean ± SD values shown, n = 3) and EC50 values (mean values shown; n = 2) of each compound. c In vitro ADME and pharmacokinetics data of AI-based Mpro inhibitors. Source data are provided as a Source Data file.
