Molecular Docking Simulations in Drug Discovery: A Bioinformatics Perspective

Abstract

Molecular docking simulations have become a powerful tool in drug discovery, aiding in the identification of potential drug candidates by predicting the binding interactions between small molecules and target proteins. Bioinformatics plays a crucial role in the successful application of molecular docking simulations, enabling the analysis of protein-ligand interactions, optimizing drug candidates, and assessing their therapeutic potential. This article discusses the principles of molecular docking, bioinformatics tools used in docking simulations, and the role of docking in drug discovery. We also explore the challenges, opportunities, and future trends in the integration of molecular docking and bioinformatics for drug design.