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Computer-Aided Drug Design

Editors: Singh, Dev Bukhsh (Ed.)

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  • 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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eBook $129.00
price for USA in USD
  • ISBN 978-981-15-6815-2
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Hardcover $169.99
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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.


About the authors

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.

Table of contents (12 chapters)

Table of contents (12 chapters)
  • Computational Approaches in Drug Discovery and Design

    Pages 1-21

    Pathak, Rajesh Kumar (et al.)

  • Molecular Modeling of Proteins: Methods, Recent Advances, and Future Prospects

    Pages 23-47

    Tiwari, Apoorv (et al.)

  • Cavity/Binding Site Prediction Approaches and Their Applications

    Pages 49-69

    Avashthi, Himanshu (et al.)

  • Role of ADMET Tools in Current Scenario: Application and Limitations

    Pages 71-87

    Kesharwani, Rajesh Kumar (et al.)

  • Database Resources for Drug Discovery

    Pages 89-114

    Kumar, Anil (et al.)

Buy this book

eBook $129.00
price for USA in USD
  • ISBN 978-981-15-6815-2
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $169.99
price for USA in USD
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Bibliographic Information

Bibliographic Information
Book Title
Computer-Aided Drug Design
Editors
  • Dev Bukhsh Singh
Copyright
2020
Publisher
Springer Singapore
Copyright Holder
The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.
eBook ISBN
978-981-15-6815-2
DOI
10.1007/978-981-15-6815-2
Hardcover ISBN
978-981-15-6814-5
Edition Number
1
Number of Pages
XIII, 306
Number of Illustrations
26 b/w illustrations, 54 illustrations in colour
Topics