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  • © 2018

Computational Drug Discovery and Design

  • Includes cutting-edge methods and protocols

  • Provides step-by-step detail essential for reproducible results

  • Contains key notes and implementation advice from the experts

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

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  • ISBN: 978-1-4939-7756-7
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Softcover Book USD 109.99
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Table of contents (24 protocols)

  1. Front Matter

    Pages i-xii
  2. Practices in Molecular Docking and Structure-Based Virtual Screening

    • Ricardo N. dos Santos, Leonardo G. Ferreira, Adriano D. Andricopulo
    Pages 31-50
  3. De Novo Design of Ligands Using Computational Methods

    • Venkatesan Suryanarayanan, Umesh Panwar, Ishwar Chandra, Sanjeev Kumar Singh
    Pages 71-86
  4. Fragment-Based Ligand Designing

    • Shashank P. Katiyar, Vidhi Malik, Anjani Kumari, Kamya Singh, Durai Sundar
    Pages 123-144
  5. Molecular Dynamics as a Tool for Virtual Ligand Screening

    • Grégory Menchon, Laurent Maveyraud, Georges Czaplicki
    Pages 145-178
  6. Building Molecular Interaction Networks from Microarray Data for Drug Target Screening

    • Sze Chung Yuen, Hongmei Zhu, Siu-wai Leung
    Pages 179-197
  7. Absolute Alchemical Free Energy Calculations for Ligand Binding: A Beginner’s Guide

    • Matteo Aldeghi, Joseph P. Bluck, Philip C. Biggin
    Pages 199-232
  8. Evaluation of Protein–Ligand Docking by Cyscore

    • Yang Cao, Wentao Dai, Zhichao Miao
    Pages 233-243
  9. Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand

    • Douglas E. V. Pires, Lisa M. Kaminskas, David B. Ascher
    Pages 271-284
  10. Protein–Protein Docking in Drug Design and Discovery

    • Agnieszka A. Kaczor, Damian Bartuzi, Tomasz Maciej Stępniewski, Dariusz Matosiuk, Jana Selent
    Pages 285-305
  11. Automated Inference of Chemical Discriminants of Biological Activity

    • Sebastian Raschka, Anne M. Scott, Mar Huertas, Weiming Li, Leslie A. Kuhn
    Pages 307-338
  12. Computational Exploration of Conformational Transitions in Protein Drug Targets

    • Benjamin P. Cossins, Alastair D. G. Lawson, Jiye Shi
    Pages 339-365
  13. Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design

    • Louis-Philippe Morency, Francis Gaudreault, Rafael Najmanovich
    Pages 367-388
  14. Calculation of Thermodynamic Properties of Bound Water Molecules

    • Ying Yang, Amr H. A. Abdallah, Markus A. Lill
    Pages 389-402

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.

Keywords

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

Editors and Affiliations

  • Department of Basic and Applied Sciences, Dayananda Sagar University, Bangalore, KA, India

    Mohini Gore

  • Department of Biotechnology, Shivaji University, Kolhapur, MH, India

    Umesh B. Jagtap

Bibliographic Information

  • Book Title: Computational Drug Discovery and Design

  • Editors: Mohini Gore, Umesh B. Jagtap

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-4939-7756-7

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media, LLC, part of Springer Nature 2018

  • Hardcover ISBN: 978-1-4939-7755-0

  • Softcover ISBN: 978-1-4939-9276-8

  • eBook ISBN: 978-1-4939-7756-7

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: XII, 488

  • Number of Illustrations: 54 b/w illustrations, 108 illustrations in colour

  • Topics: Pharmacology

Buying options

eBook USD 84.99
Price excludes VAT (USA)
  • ISBN: 978-1-4939-7756-7
  • Instant PDF download
  • Readable on all devices
  • Own it forever
  • Exclusive offer for individuals only
  • Tax calculation will be finalised during checkout
Softcover Book USD 109.99
Price excludes VAT (USA)
Hardcover Book USD 159.99
Price excludes VAT (USA)