Next-Generation Computational Drug Discovery

This book presents the fundamental principles, contemporary methodologies, and practical applications that define modern computer-aided drug design.It explores the integration of Cryo-EM structures, AlphaFold predictions, and homology modeling to expand structural insight into biologically relevant targets.In addition, it covers molecular docking, molecular dynamics simulations, enhanced sampling approaches, and free-energy calculations for robust hit-to-lead refinement.This book further examines in silico Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) prediction, quantitative structure-activity relationships, machine learning-based modeling, and network pharmacology frameworks applied across therapeutic areas, including oncology, infectious diseases, neurodegenerative disorders, and metabolic and cardiovascular conditions. Key Features:Explores foundational and advanced Computer-Aided Drug Design (CADD) techniques, including molecular docking, molecular dynamics