Molecular BiologyRSC Medicinal ChemistryPeer-reviewed
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…·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.