The PubChem compound library was then screened for drug lead generation based on the validated QSAR model. 1355 compounds were identified, which were structurally related to the 111 compounds that are active against coronavirus drug target. The top 45 compounds were then docked on structure 6W9C, released on March 22, 2020 as the target for the docking runs, using AutoDockVina . The best binders were then selected for molecular dynamics simulation to understand the binding affinity and stability.