Biostatistical Investigation Using Docking Mechanism and Its Database to Investigate Drug Design, Drug Discovery, Drug Metabolism and Prediction Via Drug–Drug Interactions

Molecular docking is an important tool for structure-based drug design and is being widely used to study molecular interactions with proteins at atomic levels. Molecular docking, being a part of virtual screening techniques of drug discovery allows faster, more direct and better optimized drug discovery than traditional screening approaches. The biochemical behaviour analysis and characterization of the ligand molecule upon interaction with the protein forms the basis of drug development. Thus via molecular docking, the interaction of a given ligand or a set of ligands, in various conformations, can be predicted for a known protein binding site. Recent advances in docking algorithms also provide provisions for modification of both ligand and receptor for better visualisation and optimization. Expansive databases about receptor structures have been developed using NMR and XRD which provide better, more realistic insights for improved results. In this chapter, we will discuss the recent advances in molecular docking algorithms and their varied applications while throwing some light on existing protein databases to emphasize on the role of docking mechanism in drug discovery and design.