Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
Julien Hazemann, Thierry Kimmerlin, Roland Lange, A. Mac Sweeney, Geoffroy Bourquin, Daniel Ritz, Paul Czodrowski
This study identifies novel SARS-CoV-2 Mpro inhibitors using deep reinforcement learning and computational chemistry methods, showing potent inhibitory activity with IC50 values between 1.3 and 2.3 uM.
RSC Medicinal Chemistry · Jan 1, 2024Peer-reviewedMolecular Biology