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Computer-Aided Drug Discovery

  • Book
  • © 2016

Overview

Editors:
  1. Wei Zhang

    1. Chemistry Department, Southern Research Institute, Birmingham, USA

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  • Features practical, hands-on instruction for the use of CADD systems
  • Includes tips from experts in the field to ensure successful implementation
  • Focuses on the vital early stages of the drug discovery process
  • Includes supplementary material: sn.pub/extras

Part of the book series: Methods in Pharmacology and Toxicology (MIPT)

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Table of contents (11 protocols)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Molecular Dynamics Simulations and Computer-Aided Drug Discovery

    • Ryan C. Godwin, Ryan Melvin, Freddie R. Salsbury Jr.
    Pages 1-30

  3. A Review of Evolutionary Algorithms for Computing Functional Conformations of Protein Molecules

    • Amarda Shehu
    Pages 31-64

  4. Incorporating Receptor Flexibility into Structure-Based Drug Discovery

    • Chung F. Wong
    Pages 65-84

  5. Understanding Water and Its Many Roles in Biological Structure: Ways to Exploit a Resource for Drug Discovery

    • Mostafa H. Ahmed, Alessio Amadasi, Alexander S. Bayden, Derek J. Cashman, Pietro Cozzini, Chenxiao Da et al.
    Pages 85-110

  6. CAVITY: Mapping the Druggable Binding Site

    • Weilin Zhang, Yaxia Yuan, Jianfeng Pei, Luhua Lai
    Pages 111-132

  7. Methods for Detecting Protein Binding Interfaces

    • Nurit Haspel
    Pages 133-151

  8. MDock: An Ensemble Docking Suite for Molecular Docking, Scoring and In Silico Screening

    • Chengfei Yan, Xiaoqin Zou
    Pages 153-166

  9. Pharmacophore Modeling: Methods and Applications

    • David Ryan Koes
    Pages 167-188

  10. Computational Fragment-Based Drug Design

    • Chunquan Sheng, Guoqiang Dong, Chen Wang
    Pages 189-215

  11. Applications of the Fragment Molecular Orbital Method to Drug Research

    • Michael P. Mazanetz, Ewa Chudyk, Dmitri G. Fedorov, Yuri Alexeev
    Pages 217-255

  12. Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases

    • Pravin Ambure, Rahul Balasaheb Aher, Kunal Roy
    Pages 257-296

  13. Back Matter

    Pages 297-305
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Keywords

About this book

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design.  In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies.  The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested.


Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab’s goals with this exciting and versatile technology.

Editors and Affiliations

  • Chemistry Department, Southern Research Institute, Birmingham, USA

    Wei Zhang

Bibliographic Information

  • Book Title: Computer-Aided Drug Discovery

  • Editors: Wei Zhang

  • Series Title: Methods in Pharmacology and Toxicology

  • DOI: https://doi.org/10.1007/978-1-4939-3521-5

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media New York 2016

  • Hardcover ISBN: 978-1-4939-3519-2Published: 07 June 2016

  • Softcover ISBN: 978-1-4939-8065-9Published: 26 May 2018

  • eBook ISBN: 978-1-4939-3521-5Published: 06 June 2016

  • Series ISSN: 1557-2153

  • Series E-ISSN: 1940-6053

  • Edition Number: 1

  • Number of Pages: XI, 305

  • Number of Illustrations: 12 b/w illustrations, 47 illustrations in colour

  • Topics: Pharmacology/Toxicology

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