Computer-Aided Drug Design: Principles, Techniques, and Applications

The book provides a comprehensive overview of computer-aided drug design (CADD) and its various methodologies.It starts with an introduction to CADD, covering its principles and tools, and then delves into specific techniques like QSAR, molecular and quantum mechanics, and energy minimization.The book also explores practical applications such as molecular docking, ADMET prediction, de novo drug design, homology modeling, pharmacophore mapping, and virtual screening.Each chapter highlights the theoretical foundations, computational methods, and real-world applications, emphasizing the role of CADD in modern pharmaceutical research and drug development.