Molecular Docking: Concept and Application

Abstract

Molecular docking is a computational method that generates a binding model by predicting the interaction of two molecules. Molecular docking can demonstrate the feasibility of any biochemical reaction as it is accomplished earlier than experimental part of any research. In many applications for drug discovery, docking is carried out between a small molecule and a macromolecule, for instance, protein-ligand docking. The simulation of the docking process as such is a much more complicated process in this method, the protein and the ligand are separated by some physical distance, and the ligand finds its position into the protein’s active site after a certain number of “moves” in its conformational space. The current Review concentrates on the Concept, Strategy, Types and other Aspects with Recent Advances of Molecular Docking.