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This monograph provides a comprehensive and practical introduction to molecular docking, a pivotal computational technique in drug design, structural biology, and bioinformatics. It focuses on the theoretical foundations of molecular interactions, explores widely used docking software, and offers hands-on examples to guide readers through real-world applications. Designed for both expert and non-expert researchers, the book serves as an accessible yet rigorous resource, making it an ideal tool for graduate-level courses in computational chemistry or drug discovery.