Next-Generation Computational Drug Discovery
English | 2026 | ISBN: 1041140428 | 231 pages | True PDF,EPUB | 13.52 MB
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.