Identification of lead inhibitors for 3CLpro of SARS-CoV-2 target using machine learning based virtual screening, ADMET analysis, molecular docking and molecular dynamics simulations
Sandeep Poudel Chhetri, Vishal Singh Bhandari, Rajesh Maharjan, Tika Ram Lamichhane
Abstract
, indicating strong binding interactions. These findings suggest that M1 merits further investigation as a potential SARS-CoV-2 treatment.
Topics & Concepts
Virtual screeningDocking (animal)Identification (biology)Computational biologyMolecular dynamicsLead (geology)ChemistryBiologyComputational chemistryMedicineBotanyPaleontologyNursingComputational Drug Discovery MethodsMachine Learning in Materials Sciencethermodynamics and calorimetric analyses