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.
