Molecular Docking using different Tools

Abstract

Molecular docking is a powerful and effective tool in modern era of computer aided drug design. The purpose of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening of wide variety of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. This review represents the overview of advanced molecular docking using various software. It analyses the various approaches regarding molecular docking like the use of machine learning algorithms in molecular docking, different physicochemical aspects related to ligand-protein complex. These recent improvements in modern technology affect the whole area of healthcare and welfare science.