Drug discovery has traditionally demanded significant time, cost, and resources. Computer-Aided Drug Design: Principles and Computational Foundations addresses this challenge by presenting the core theoretical and computational concepts that underpin modern CADD, tracing its evolution from early molecular modelling to today's sophisticated strategies. The volume builds a strong conceptual foundation in QSAR, molecular and quantum mechanics, homology modelling, molecular docking, and ADMET prediction, equipping readers to understand and apply these methods in real-world drug development.







Key Features







Traces the historical evolution of CADD from the 1960s to present-day approaches




In-depth coverage of QSAR: descriptor generation, statistical validation and predictive modeling




Explains molecular/quantum mechanics, energy minimization and homology modeling




Detailed treatment of rigid, flexible and hybrid molecular docking strategies




Covers ADMET prediction for improved lead selection and reduced attrition




Readership




Students, research scholars and practitioners in pharmaceutical sciences and computational biology.