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 con- formers 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 interac- tion 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 progres- sion of structure-based drug discovery methodologies in the investigation of the ligand- protein interaction profiles from static to improved molecular docking strategies.