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Fragment-Based Methods in Drug Discovery

  • Book
  • © 2015

Overview

Editors:
  1. Anthony E. Klon

    1. Pennsylvania Drug Discovery Institute, Doylestown, USA

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  • Includes cutting-edge methods and examples of successful fragment-based drug design
  • Provides step-by-step detail essential for reproducible results
  • Features implementation tips from the experts
  • Includes supplementary material: sn.pub/extras

Part of the book series: Methods in Molecular Biology (MIMB, volume 1289)

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About this book

This volume covers the techniques necessary for a successful fragment-based drug design project, beginning from defining the problem in terms of preparing the protein model, identifying potential binding sites, and the consideration of various candidate fragments for simulation. The second part discusses the technical aspects that various methods have used to simulate fragment binding to a target protein by using Monte Carlo, molecular dynamics, and docking algorithms. After simulations, fragments are assembled into molecules using a variety of approaches, which are explored next. A discussion of design strategies and consideration of drug-like properties is included as part of the design process at this stage. Finally, several examples of successful fragment-based drug design projects are presented. Written for the Methods in Molecular Biology series, this work contains the kind of detailed description and implementation advice to encourage success in the lab.

Practical and cutting-edge, Fragment-Based Methods in Drug Discovery takes into account the great accomplishments in the field to provide an ideal guide for researchers continuing to investigate this exciting area of pharmacological study.

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Table of contents (15 protocols)

  1. Front Matter

    Pages i-ix
    Download chapter PDF

  3. Simulation

    1. Front Matter

      Pages 55-55
      Download chapter PDF

    2. Protocol for Fragment Hopping

      • Kevin B. Teuscher, Haitao Ji
      Pages 57-73

    3. Site Identification by Ligand Competitive Saturation (SILCS) Simulations for Fragment-Based Drug Design

      • Christina E. Faller, E. Prabhu Raman, Alexander D. MacKerell Jr., Olgun Guvench
      Pages 75-87

    4. A Computational Fragment-Based De Novo Design Protocol Guided by Ligand Efficiency Indices (LEI)

      • Álvaro Cortés-Cabrera, Federico Gago, Antonio Morreale
      Pages 89-100

    5. Scoring Functions for Fragment-Based Drug Discovery

      • Jui-Chih Wang, Jung-Hsin Lin
      Pages 101-115
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Editors and Affiliations

  • Pennsylvania Drug Discovery Institute, Doylestown, USA

    Anthony E. Klon

Bibliographic Information

  • Book Title: Fragment-Based Methods in Drug Discovery

  • Editors: Anthony E. Klon

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-4939-2486-8

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media New York 2015

  • Hardcover ISBN: 978-1-4939-2485-1Published: 24 February 2015

  • Softcover ISBN: 978-1-4939-4614-3Published: 05 October 2016

  • eBook ISBN: 978-1-4939-2486-8Published: 23 February 2015

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: IX, 230

  • Number of Illustrations: 15 b/w illustrations, 53 illustrations in colour

  • Topics: Pharmacology/Toxicology

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