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Abstract
This study describes screening of DrugBank library for approved drugs by pharmacophore modeling and receptor-ligand docking. A 3D-QSAR model was generated on the
inhibition constants (Ki AutoDock ) determined by AutoDock. This 3D-QSAR model was statistically validated by Fischer’s randomization test and further evaluated by a test set
comprising 75 molecules. Ki AutoDock values of 49 molecules were predicted correctly by the 3D-QSAR model. The validated 3D-QSAR model was used for screening of DrugBank library for approved molecules to identify potential molecules against novel SARS corona virus-2 (SARS-CoV-2). Ten out of 40 the shortlisted molecules were kinase inhibitors.
inhibition constants (Ki AutoDock ) determined by AutoDock. This 3D-QSAR model was statistically validated by Fischer’s randomization test and further evaluated by a test set
comprising 75 molecules. Ki AutoDock values of 49 molecules were predicted correctly by the 3D-QSAR model. The validated 3D-QSAR model was used for screening of DrugBank library for approved molecules to identify potential molecules against novel SARS corona virus-2 (SARS-CoV-2). Ten out of 40 the shortlisted molecules were kinase inhibitors.
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