Introduction

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.