Computer-Aided Drug Design: Principles and Applications

Drug discovery is undergoing a fundamental shift from empirical experimentation to precise, data-driven design powered by computational science. Computer-Aided Drug Design presents a structured and application-focused approach to modern drug development, integrating core concepts with advanced computational methodologies.

The book systematically covers key domains including QSAR modeling, molecular modeling, docking, virtual screening, bioinformatics, and chemoinformatics. The content is enriched with more than 90 illustrations that present concepts with clear visual support.Emphasizing mechanistic understanding and workflow integration, the text connects molecular-level interactions with data-driven decision-making, enabling readers to understand not only how methods work but why they are applied.

Each topic is presented with clarity and technical depth, reflecting current industry practices and research standards.Designed for students of B.Pharm, M.Pharm, and Pharm.D, as well as researchers and professionals, this book serves as a reliable guide for mastering computational strategies in drug discovery. It stands as a practical and forward-looking resource for those seeking to engage with the evolving landscape of rational drug design.