Fragment-Based Methods in Drug Discovery

  • Anthony E. Klon

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

Table of contents

  1. Front Matter
    Pages i-ix
  2. Preparation

  3. Simulation

    1. Front Matter
      Pages 55-55
    2. Kevin B. Teuscher, Haitao Ji
      Pages 57-73
    3. Christina E. Faller, E. Prabhu Raman, Alexander D. MacKerell Jr., Olgun Guvench
      Pages 75-87
    4. Álvaro Cortés-Cabrera, Federico Gago, Antonio Morreale
      Pages 89-100
    5. Jui-Chih Wang, Jung-Hsin Lin
      Pages 101-115
  4. Design

  5. Case Studies

About this book

Introduction

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.

Keywords

Binding site identification Computational resources Drug design Fragment binding Protein model preparation Simulation Target proteins

Editors and affiliations

  • Anthony E. Klon
    • 1
  1. 1.Pennsylvania Drug Discovery InstituteDoylestownUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-1-4939-2486-8
  • Copyright Information Springer Science+Business Media New York 2015
  • Publisher Name Humana Press, New York, NY
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-4939-2485-1
  • Online ISBN 978-1-4939-2486-8
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • About this book
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