Artificial Intelligence for Drug Design - Hardcover

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Honglin Li is the dean of the School of Pharmacy at East China Normal University and Director of the Innovation Center for AI and Drug Discovery. His research focuses on the development and application of computational methodologies for drug discovery and target identification, integrating artificial intelligence with experimental and theoretical approaches.

Mingyue Zheng is the professor and principal investigator at the Shanghai Institute of Materia Medica, Chinese Academy of Sciences. His work focuses on the development of artificial intelligence and big data-driven drug design technologies, including methods for biomedical big data mining, AI-powered precision drug design, and the discovery of novel targets and drug candidates.

Feng Zhu is a professor at the College of Pharmaceutical Science, Zhejiang University. His research focuses on identifying the druggability of therapeutic drug targets by leveraging AI and OMICs, developing innovative computational methods and online tools for drug target discovery, and investigating the mechanisms between drugs and key biological targets.

Fang Bai is an associate professor jointly appointed in the School of Life Science and Technology and the Shanghai Institute for Advanced Immunochemical Studies at ShanghaiTech University. Her research focuses on developing advanced computational methods for drug design that integrate artificial intelligence with physical modeling. Recently, her work has addressed challenging drug targets—such as protein-protein interactions—by designing innovative therapeutic strategies, including molecular glues and PROTACs (proteolysis-targeting chimeras).

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The use of artificial intelligence in drug research and development plays an increasingly important role in evaluating the interaction between biological targets and drug molecules, optimizing drug design paths, etc., helping to accelerate the process of drug research and development and reduce the cost of research and development risks.

This book is jointly compiled by more than twenty young and middle-aged scientists who are fighting on the front line of scientific research, led by Professor Li Honglin, director of the Shanghai Key Laboratory of New Drug Design, and is aimed at researchers or technicians who are interested in cross-research in the field of life sciences and drug research and development.

The content of the book includes the following four aspects:

•     Fundamentals of Artificial Intelligence Algorithms By systematically introducing artificial intelligence algorithms, explaining the principles, application scenarios, and characteristics of different algorithms, it provides a basis for the subsequent introduction of the intersection of artificial intelligence and drug research and development.

•     Data Foundation and Representation Mainly introduces the key data resources of biomedicine, especially some data mining methods based on artificial intelligence.

•     Artificial Intelligence and Drug Design With the drug research and development process as the main line, for each key step where the artificial intelligence algorithm is integrated, it first introduces the basic principles and existing challenges of drug design, and then systematically reviews the progress of AI algorithms in this research direction.

Program Code Provides direct materials for readers to carry out practical applications, deepens the understanding of the content of the book, and realizes the continuity of "teaching-learning-use".