Comprehensive Approaches in Computer-Aided Drug Design: QSAR, Docking, Screening, Homology, Pharmacophore and AI-Driven Insights
Keywords:
Computer-aided drug design, QSAR, molecular docking, pharmacophore modeling, artificial intelligence.Synopsis
The advent of computer-aided drug design (CADD) has revolutionized the paradigm of pharmaceutical discovery by integrating computational chemistry, molecular biology, pharmacology, and artificial intelligence into a cohesive framework for rational drug development. This book, Comprehensive Approaches in Computer-Aided Drug Design: QSAR, Docking, Screening, Homology, Pharmacophore and AI-Driven Insights, presents an in-depth synthesis of foundational theories, modern algorithms, and translational strategies that define the digital transformation of drug discovery. The twenty chapters collectively explore the evolution of QSAR methodologies from one-dimensional statistical correlations to multidimensional and AI-enhanced models; the principles of molecular docking and dynamics for structure-based design; and the roles of pharmacophore modeling, virtual screening, and chemoinformatics in ligand prioritization. Further sections extend into machine learning, network pharmacology, de novo generative design, and quantum computing, illustrating how these innovations transcend traditional limits of chemical and biological exploration. Each chapter provides theoretical grounding, comparative methodology, and detailed computational workflows, supported by contemporary research evidence, case studies, and future perspectives. By bridging classical concepts with cutting-edge developments such as graph neural networks, diffusion models, and sustainable computational practices this volume aims to equip researchers, educators, and professionals with a unified, methodologically rigorous reference. Ultimately, the book envisions CADD as a cornerstone of next-generation pharmaceutical innovation, enabling predictive, explainable, and ethically responsible drug discovery across diverse therapeutic frontiers.
Chapters
Published
October 21, 2025
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Copyright (c) 2025 Genome Publications
