Overview
Explores the application of computational tools in drug design, discovery, and development
Presents method for identifying small-molecule binding pockets in proteins
Reviews the impact of ADME profiling on drug discovery and development
Highlights the available databases and in silico tools for vaccine design
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Table of contents (12 chapters)
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Front Matter
Keywords
About this book
This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling.
Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
Editors and Affiliations
About the editor
Dr. Dev Bukhsh Singh is an Assistant Professor at the Department of Biotechnology, Chhatrapati Shahu Ji Maharaj University, Kanpur, India. He received his B.Sc. and M.Sc. degrees from the University of Allahabad, Prayagraj, and his M.Tech. from the Indian Institute of Information Technology, Prayagraj. Holding a Ph.D. in Biotechnology with specialization in Bioinformatics from Gautam Buddha University, he has been actively involved in teaching and research since 2009, and his focus areas include molecular modeling, chemoinformatics, inhibitor/drug design, and in silico evaluation. He has authored numerous research articles and book chapters in the fields of medicinal research, molecular modeling, drug design, and systems biology. He is a member of various national and international academic bodies, and is a reviewer for several international journals.
Bibliographic Information
Book Title: Computer-Aided Drug Design
Editors: Dev Bukhsh Singh
DOI: https://doi.org/10.1007/978-981-15-6815-2
Publisher: Springer Singapore
eBook Packages: Biomedical and Life Sciences, Biomedical and Life Sciences (R0)
Copyright Information: The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2020
Hardcover ISBN: 978-981-15-6814-5Published: 10 October 2020
Softcover ISBN: 978-981-15-6817-6Published: 11 October 2021
eBook ISBN: 978-981-15-6815-2Published: 09 October 2020
Edition Number: 1
Number of Pages: XIII, 306
Number of Illustrations: 26 b/w illustrations, 54 illustrations in colour
Topics: Pharmacology/Toxicology, Bioinformatics, Chemistry/Food Science, general