Molecular Docking : PRINSIP, APLIKASI, TANTANGAN, DAN ARAH PENGEMBANGAN

Molecular docking is a computational simulation technique used to predict the optimal binding orientation and affinity between a ligand and its macromolecular target, such as an enzyme, receptor, or nucleic acid. It represents one of the most fundamental methods in structural bioinformatics, molecular pharmacology, and modern drug discovery. By combining algorithms for conformational sampling and scoring functions that estimate the binding energy, molecular docking enables the prediction of molecular recognition processes that underlie biological function. The present summary provides a comprehensive overview of the theoretical principles, stepwise workflow, applications across scientific disciplines, analytical parameters for result interpretation, common challenges, and the latest innovations integrating artificial intelligence and quantum-based approaches. This review highlights the importance of molecular docking as a bridge between chemistry, biology, and computational science, offering a predictive and cost-efficient approach to understanding molecular interactions at the atomic level.