Molecular Docking in the Study of Ligand-Protein Recognition: An Overview

Abstract

Molecular docking is a bioinformatics-based theoretical simulation strategy. It is employed to study ligand-protein interaction profiles and predict their binding conformers and affinity through computational tools. Since the 1980s, computational tools have been used in the drug discovery process. The initial molecular modeling approaches available at the time focused on a rigid view of the ligand-protein interaction due to the limited computational capabilities. The advancement of hardware technology has made it possible to simulate the dynamic character of the ligand-protein interactions throughout time. The current chapter deals with an outline of the progression of structure-based drug discovery methodologies in the investigation of the ligand-protein interaction profiles from static to improved molecular docking strategies.