Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for <i>de novo</i> drug design and computational chemistry approaches
Julien Hazemann, Thierry Kimmerlin, Roland Lange, A. Mac Sweeney, Geoffroy Bourquin, Daniel Ritz, Paul Czodrowski
Abstract
values ranging from 1.3 μM to 2.3 μM and a high degree of selectivity. These findings represent promising starting points for the development of new antiviral therapies against COVID-19.
Topics & Concepts
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Identification (biology)Coronavirus disease 2019 (COVID-19)Computational biology2019-20 coronavirus outbreakDrug discoveryDrugReinforcement learningChemistryComputer scienceBiologyArtificial intelligencePharmacologyVirologyMedicineBiochemistryInfectious disease (medical specialty)OutbreakPathologyBotanyDiseaseComputational Drug Discovery MethodsSynthesis and biological activityCancer therapeutics and mechanisms