Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model

Aaron Morris, William McCorkindale, the COVID Moonshot Consortium, Nir Drayman, John D Chodera, Savaş Tay, Nir London, and Alpha A. Lee.
Chemical Communications 57:5909, 2021
[DOI]

We show how a machine learning models of ligand affinity can be coupled to synthetic enumeration models to rapidly generate potent inhibitors of the SARS-CoV-2 main viral protease.