Computational Drug Discovery and Design

  • Mohini Gore
  • Umesh B. Jagtap

Part of the Methods in Molecular Biology book series (MIMB, volume 1762)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Ricardo N. dos Santos, Leonardo G. Ferreira, Adriano D. Andricopulo
    Pages 31-50
  3. Venkatesan Suryanarayanan, Umesh Panwar, Ishwar Chandra, Sanjeev Kumar Singh
    Pages 71-86
  4. Shashank P. Katiyar, Vidhi Malik, Anjani Kumari, Kamya Singh, Durai Sundar
    Pages 123-144
  5. Grégory Menchon, Laurent Maveyraud, Georges Czaplicki
    Pages 145-178
  6. Sze Chung Yuen, Hongmei Zhu, Siu-wai Leung
    Pages 179-197
  7. Matteo Aldeghi, Joseph P. Bluck, Philip C. Biggin
    Pages 199-232
  8. Yang Cao, Wentao Dai, Zhichao Miao
    Pages 233-243
  9. Douglas E. V. Pires, Lisa M. Kaminskas, David B. Ascher
    Pages 271-284
  10. Agnieszka A. Kaczor, Damian Bartuzi, Tomasz Maciej Stępniewski, Dariusz Matosiuk, Jana Selent
    Pages 285-305
  11. Sebastian Raschka, Anne M. Scott, Mar Huertas, Weiming Li, Leslie A. Kuhn
    Pages 307-338
  12. Benjamin P. Cossins, Alastair D. G. Lawson, Jiye Shi
    Pages 339-365
  13. Louis-Philippe Morency, Francis Gaudreault, Rafael Najmanovich
    Pages 367-388
  14. Ying Yang, Amr H. A. Abdallah, Markus A. Lill
    Pages 389-402
  15. Sonia Ziada, Abdennour Braka, Julien Diharce, Samia Aci-Sèche, Pascal Bonnet
    Pages 403-426
  16. Jordi Pujols, Samuel Peña-Díaz, Salvador Ventura
    Pages 427-443
  17. Hongmei Zhu, Siu-wai Leung
    Pages 473-484
  18. Back Matter
    Pages 485-488

About this book


This volume details methods and techniques for identification of drug targets, binding sites prediction, high-throughput virtual screening,and prediction of pharmacokinetic properties using computer based methodologies. Chapters guide readers through techniques of the available computational tools, developing prediction models for drug target prediction and de novo design of ligands, structure based drug designing, fragment-based drug designing, molecular docking, and scoring functions for assessing protein-ligand docking protocols. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible protocols, and tips on troubleshooting and avoiding known pitfalls.

Authoritative and cutting-edge, Computational Drug Discovery and Design aims to provide protocols for the use of bioinformatics tools in drug discovery and design.


Computer-aided drug design Pharmaceutical development Drug target identification Computer-based methodologies Binding site prediction

Editors and affiliations

  • Mohini Gore
    • 1
  • Umesh B. Jagtap
    • 2
  1. 1.Department of Basic and Applied SciencesDayananda Sagar UniversityBangalore, KAIndia
  2. 2.Department of BiotechnologyShivaji UniversityKolhapur, MHIndia

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media, LLC, part of Springer Nature 2018
  • Publisher Name Humana Press, New York, NY
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-4939-7755-0
  • Online ISBN 978-1-4939-7756-7
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site
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