Abstract

COMPUTER-AIDED DRUGS DESIGN: MOLECULAR DOCKING & DOCKING TOOL

*Deepak Yadav, Piyush Yadav, Manoj Yadav and Priyanshu Mishra

ABSTRACT

Molecular docking has become an increasingly important tool for drug Design. Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy, molecular docking is increasingly used as a tool in drug discovery. Docking against homology-modeled targets also becomes possible for proteins whose structures are not known. With the docking strategies, the drug ability of the compounds and their specificity against a particular target can be calculated for further lead optimization processes. Molecular docking programs perform a search algorithm in which the conformation of the ligand is evaluated recursively until the convergence to the minimum energy is reached. There application examples of molecular docking approaches for drug design are provided.

Keywords: Introduction, Molecular Docking, Types of Docking, Theory of Molecular docking.