Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro<i>via</i>physics- and knowledge-based approaches
Sơn Tùng Ngô, Trung Hai Nguyen, Nguyễn Thanh Tùng, Van V. Vu, Phạm Minh Quân, Binh Khanh
Abstract
Computational approaches, including physics- and knowledge-based methods, have commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main protease (Mpro or 3CLpro).
Topics & Concepts
Ligand (biochemistry)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)ProteaseComputational biology2019-20 coronavirus outbreakCombinatorial chemistryChemistryPhysicsBiochemistryBiologyVirologyEnzymeMedicineReceptorInfectious disease (medical specialty)PathologyDiseaseOutbreakComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research