Computer-Aided Drug Design (CADD) is a key technology in pharmacology, significantly influencing the development of numerous marketed drugs. Despite the wealth of theoretical literature on CADD, there remains a critical gap in resources that illustrate its practical applications. Computer-Aided Drug Design in Modern Drug Discovery bridges that gap by offering an in-depth exploration of CADD, featuring real-world case studies and practical examples that empower researchers to harness this technology effectively in drug discovery and development. Exploring the intricacies of CADD, the book comprises several key chapters, beginning with an introduction to its methods and evolution, followed by a thorough examination of the integration of artificial intelligence in drug design. Subsequent chapters cover various CADD approaches, including ligand-based, structure-based, and fragment-based design, alongside AI-driven compound generation and drug screening. The book also showcases a selection of marketed drugs developed with CADD or AI, such as Captopril, Tirofiban, and Crizotinib, providing invaluable insights into the successes and challenges faced in real-world applications. Finally, the discussion of emerging trends and future directions in CADD and AI highlights the ongoing evolution of these methodologies and their integration with traditional drug development processes. By emphasizing accessible language and practical applications, this book serves as an essential resource for pharmacology researchers, practitioners, and students alike, enabling them to navigate the complexities of drug design with confidence.

Medicinal chemists will also benefit from this comprehensive guide to enhance your understanding of CADD and inspire innovative approaches to drug discovery and development.