Molecular Docking Studies: The Success Should Overrule the Doubts?

Abstract

The capability of molecular docking in drug discovery can never be underestimated. The success of number of FDA approved drugs for several dreadful diseases have enhanced the speed of drug discovery. Although the inconsistent track record of computational screening may increase the doubts that how well the docking methods can rank the New Chemical Entity. If the method is studied correctly the docking method can have capability to screen and rank a true ligand from false ligand. Here, the performance of molecular docking studies has been evaluated by correlations of experimental binding affinities of 3D ligand-enzyme complexes of Bcr-Abl. Here we evaluate the effect of the protein-ligand complex with the different scoring function and explained how to screen the analogs in better way by using existing computational approach. This review and computational work will certainly boost the confidence of computational biologists.