This book provides a comprehensive overview of how cutting‑edge artificial intelligence technologies are transforming modern drug design. It examines the impact of deep learning, generative modeling, and advanced protein language models across the full spectrum of therapeutic development, from small molecules discovery to peptide engineering and antibody design. Building on breakthroughs such as AlphaFold, the chapters illustrate how AI enables accelerated virtual screening, efficient ADMET prediction, and de novo molecular generation with improved specificity and affinity. In addition to introducing the core machine learning concepts underpinning these advances, the book highlights real world applications and emerging strategies that are reshaping the future of pharmaceutical innovation. It serves as an essential reference for graduate students, researchers and practitioners seeking to understand and leverage AI‑driven methodologies in drug discovery.

Jian Zhang is a Professor at the Shanghai Jiaotong University School of Medicine, China. His research interests include the development of AI algorithom on target identification and drug design, as well as first-in-class drug discovery. He has served on the associated editor of RSC Medicinal Chemistry since 2022 and on the editorial board of Medicinal Research Review and Aging Cell since 2025.

Shuangjia Zheng  is a Assistant Professor at the Shanghai Jiaotong University, China. His research focuses primarily on the intersection of generative artificial intelligence and drug design. He has been selected as a Shangsi Exploration Scholar, a recipient of the Asian Young Scientists Fund Project, a Forbes Asia 30 Under 30 list, and a member of the Shanghai Morning Light Program.