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Chemical Library Design

  • Book
  • © 2011

Overview

Editors:
  1. Joe Zhongxiang Zhou

    1. , Department of Pharmacology, University of California, La Jolla, USA

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  • Presents protocols with a design-based focus, from introductory overviews to detailed applications
  • Provides contributions from expert practitioners featuring their tips for successful implementation of the techniques
  • Includes sections on structure-based design, fragment-based design, design for kinase families, and key tools for design

Part of the book series: Methods in Molecular Biology (MIMB, volume 685)

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Table of contents (18 protocols)

  1. Front Matter

    Pages i-x
    Download chapter PDF

  2. General Topics

    1. Front Matter

      Pages 1-1
      Download chapter PDF

    2. Historical Overview of Chemical Library Design

      • Roland E. Dolle
      Pages 3-25

    3. Chemoinformatics and Library Design

      • Joe Zhongxiang Zhou
      Pages 27-52

    4. Molecular Library Design Using Multi-Objective Optimization Methods

      • Christos A. Nicolaou, Christos C. Kannas
      Pages 53-69

    5. A Scalable Approach to Combinatorial Library Design

      • Puneet Sharma, Srinivasa Salapaka, Carolyn Beck
      Pages 71-89

    6. Application of Free–Wilson Selectivity Analysis for Combinatorial Library Design

      • Simone Sciabola, Robert V. Stanton, Theresa L. Johnson, Hualin Xi
      Pages 91-109

    7. Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design

      • Jerry O. Ebalunode, Weifan Zheng, Alexander Tropsha
      Pages 111-133

    8. Combinatorial Library Design from Reagent Pharmacophore Fingerprints

      • Hongming Chen, Ola Engkvist, Niklas Blomberg
      Pages 135-152

  3. Structure-Based Library Design

    1. Front Matter

      Pages 153-153
      Download chapter PDF

    2. Docking Methods for Structure-Based Library Design

      • Claudio N. Cavasotto, Sharangdhar S. Phatak
      Pages 155-174

    3. Structure-Based Library Design in Efficient Discovery of Novel Inhibitors

      • Shunqi Yan, Robert Selliah
      Pages 175-190

    4. Structure-Based and Property-Compliant Library Design of 11β-HSD1 Adamantyl Amide Inhibitors

      • Genevieve D. Paderes, Klaus Dress, Buwen Huang, Jeff Elleraas, Paul A. Rejto, Tom Pauly
      Pages 191-215

  4. Fragment-Based Library Design

    1. Front Matter

      Pages 217-217
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    2. Design of Screening Collections for Successful Fragment-Based Lead Discovery

      • James Na, Qiyue Hu
      Pages 219-240

    3. Fragment-Based Drug Design

      • Eric Feyfant, Jason B. Cross, Kevin Paris, Désirée H.H. Tsao
      Pages 241-252

    4. LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas Automatically

      • Qiyue Hu, Zhengwei Peng, Jaroslav Kostrowicki, Atsuo Kuki
      Pages 253-276

  5. Library Design for Kinase Family

    1. Front Matter

      Pages 277-277
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    2. The Design, Annotation, and Application of a Kinase-Targeted Library

      • Hualin Xi, Elizabeth A. Lunney
      Pages 279-291

  6. Library Design Tools

    1. Front Matter

      Pages 293-293
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Keywords

About this book

Chemical library technologies have brought about dramatic changes in the drug discovery process, and, though still evolving, they have become an integral part of ongoing drug discovery research. In Chemical Library Design, experts in the field provide methods and detailed protocols delving into this key process of selecting useful, biologically relevant compounds from large pools of synthesizable candidates. This compendium includes chapters on historical overviews, state-of-the-art methodologies, including structure-based and fragment-based library design, practical software tools, and successful and important applications of chemical library design. As a volume in the popular Methods in Molecular Biology™ series, the thorough contributions provide the kind of meticulous description and implementation advice that is crucial for getting optimal results. Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.

Reviews

From the reviews:

“This book contains 18 chapters divided into five sections. … great interest to investigators designing and synthesizing chemical libraries. … would be exceedingly useful to programmers or designers interested in developing combinatorial chemical library software utilities and, as such, will appeal to that audience. … very useful to a broad audience interested in chemical library design … . it is easy to read. … a valuable resource that should be educational and serve as a good resource for those interested in Chemical Library Design.” (David L. Roman, Journal of Medicinal Chemistry, Vol. 54 (12), 2011)

Editors and Affiliations

  • , Department of Pharmacology, University of California, La Jolla, USA

    Joe Zhongxiang Zhou

Bibliographic Information

  • Book Title: Chemical Library Design

  • Editors: Joe Zhongxiang Zhou

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-60761-931-4

  • Publisher: Humana Totowa, NJ

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media, LLC 2011

  • Hardcover ISBN: 978-1-60761-930-7Published: 28 October 2010

  • Softcover ISBN: 978-1-4939-6154-2Published: 23 August 2016

  • eBook ISBN: 978-1-60761-931-4Published: 28 October 2010

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: X, 362

  • Topics: Biochemistry, general, Combinatorial Libraries

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