EXPLORING MOLECULAR DOCKING: TECHNIQUES, TOOLS, AND THERAPEUTIC INSIGHTS

Molecular docking is a vital computational technique in drug discovery and structural biology, used to predict the interaction between small molecules and their biological targets.This review explores the fundamental principles of molecular docking, highlighting its main types-rigid and flexible docking-and the algorithms that drive them.A comparative overview of widely used docking tools such as AutoDock, AutoDock Vina, Biovia Discovery Studio Visualizer and Open babel is provided.The advantages of molecular docking, including its efficiency, scalability, and cost-effectiveness, are discussed alongside key challenges such as scoring accuracy, receptor flexibility, and solvation effects.Finally, the review outlines major applications across drug development, virtual screening, and biomolecular interaction studies, emphasizing the role of docking in advancing modern biomedical research.