Journal of Ethnopharmacology and Toxicology
Peer Reviewed Open Access Journal
ISSN: 3048-5401
Submit Manuscript
Peer Reviewed Open Access Journal
ISSN: 3048-5401
Submit ManuscriptMolecular docking is a structure-based computational approach that predicts the binding location and affinity of ligands for their targets, aiding in drug discovery and development. determined by platform compatibility, processing resources, and research requirements. While it speeds up and lowers the cost of drug development, issues including protein flexibility, scoring function constraints, and prediction accuracy persist. Hybrid modeling, molecular dynamics simulations, and consensus scoring are all examples of advances that improve dependability. As computational tools and structural biology advances, molecular docking is projected to become more accurate, allowing for quicker and more efficient drug creation. Cloud computing, GPU acceleration, and high-throughput virtual screening now allow the analysis of vast chemical libraries in reduced time frames. Docking has been successfully applied in the repurposing of approved drugs, the design of covalent inhibitors, and the exploration of allosteric modulators. However, persistent challenges such as limitations in scoring functions, treatment of solvent effects, and conformational variability necessitate further methodological refinement. This review summarizes the principles, applications, and recent technological advancements in molecular docking, highlighting its evolving role in bridging computational predictions with experimental validation and accelerating the drug development pipeline.
AI and machine learning, drug development, drug discovery, lead optimization, molecular docking
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