Computer-Aided Drug Discovery

  • Wei Zhang

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

Table of contents

  1. Front Matter
    Pages i-xi
  2. Ryan C. Godwin, Ryan Melvin, Freddie R. Salsbury Jr.
    Pages 1-30
  3. Mostafa H. Ahmed, Alessio Amadasi, Alexander S. Bayden, Derek J. Cashman, Pietro Cozzini, Chenxiao Da et al.
    Pages 85-110
  4. Weilin Zhang, Yaxia Yuan, Jianfeng Pei, Luhua Lai
    Pages 111-132
  5. David Ryan Koes
    Pages 167-188
  6. Chunquan Sheng, Guoqiang Dong, Chen Wang
    Pages 189-215
  7. Michael P. Mazanetz, Ewa Chudyk, Dmitri G. Fedorov, Yuri Alexeev
    Pages 217-255
  8. Back Matter
    Pages 297-305

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.


Computational technologies Structure prediction Fragment-based drug design CADD Binding site mapping Simulation Bioactive compounds

Editors and affiliations

  • Wei Zhang
    • 1
  1. 1.Chemistry DepartmentSouthern Research InstituteBirminghamUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media New York 2016
  • Publisher Name Humana Press, New York, NY
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-4939-3519-2
  • Online ISBN 978-1-4939-3521-5
  • Series Print ISSN 1557-2153
  • Series Online ISSN 1940-6053
  • Buy this book on publisher's site
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