Advances in Molecular Docking and Simulation: Basic to Advance Progression for Learners

This book presents a comprehensive yet learner-centred exploration of molecular docking and simulation, progressing from foundational principles to advanced computational strategies in modern drug discovery. It covers target and ligand preparation, docking algorithms, scoring functions, molecular dynamics, enhanced sampling, free-energy calculations, specialised biological targets, artificial intelligence, ADMET integration, workflow automation, validation, ethics, and future directions. Its significance lies in bridging theoretical understanding with practical scientific application, helping students, researchers, and early-career professionals interpret computational predictions with accuracy, reproducibility, and experimental relevance. By positioning docking and simulation as disciplined, evidence-guided tools rather than isolated software procedures, the book contributes meaningfully to reliable, modern, and responsible computational drug-discovery practice.