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Doody's Review ServiceReviewer: Julia Yue Cui, PhD (University of Kansas Medical Center)
Description: This comprehensive and up-to-date review of the basic concepts and tools for virtual screening applications in drug discovery is part of the Methods and Principles in Medicinal Chemistry series, which has been a crucial source of information for medicinal chemists from both academia and pharmaceutical companies since 1993.
Purpose: The overall goal of this book is to provide the readers with a desktop reference of practical methods to perform virtual screening in drug discovery. To meet this goal, this book focuses more on describing the actual approaches for virtual screening using various software and other computational tools, practical challenges, as well as available databases and numerous application examples for virtual screening. All chapters, contributed by experts from both academia and pharmaceutical companies, are designed to meet this ultimate goal.
Audience: This book is more appropriate for practitioners in drug discovery as well as senior graduate students who are motivated by research to apply virtual screening methodology in their projects. It is less suited for entry-level students who are learning about the detailed concepts of virtual screening in their coursework.
Features: The first of the book's four parts is a concise summary of the principles, methodology, and current databases and software resources for virtual screening. It covers virtual screening of chemical space, processing of chemical databases, ligand- and target-based virtual screening, pharmacophore models, and docking methods. Part 1 very efficiently brings readers up to date on the methods required for and applied in virtual screening. Part 2 discusses the current challenges in virtual screening, such as affinity prediction, handling protein flexibility, as well as consideration of water and salvation effects. Parts 3 and 4 deal with applications and practical guidelines in virtual screening, and provide many real-world examples and case studies from various scenarios. One of the key features of this book is the use of many concise tabular compilations, such as the software overview (appendix A), the successful screening application studies (appendix B), and numerous databases and tools for virtual screening throughout the chapters. These tables allow readers to efficiently compare and identify the most appropriate tools and databases for their projects. Overall, this book covers essentially all practical aspects of virtual screening of chemicals, and it is an excellent resource for practitioners in industrial research environments as well as in academia.
Assessment: This is a very informative and practical reference for practitioners and senior graduate students who conduct virtual-screening related projects, but would be less valuable for entry-level students who wish to learn the specific mechanisms and detailed operations of the tools for virtual screening in their coursework.