Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds
Trung Hai Nguyen, Quynh Mai Thai, Minh Quan Pham, Phạm Thị Hồng Minh, Hường Thị Thu Phùng
Topics & Concepts
Coronavirus disease 2019 (COVID-19)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ProteaseMolecular dynamics2019-20 coronavirus outbreakDocking (animal)Computer scienceCombinatorial chemistryChemistryComputational biologyArtificial intelligenceBiological systemEnzymeComputational chemistryVirologyBiochemistryBiologyMedicineInfectious disease (medical specialty)OutbreakPathologyDiseaseNursingComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics