Chemoinformatics and Computational Chemical Biology

  • Jürgen Bajorath

Part of the Methods in Molecular Biology book series (MIMB, volume 672)

Table of contents

  1. Front Matter
    Pages i-x
  2. Wendy A. Warr
    Pages 1-37
  3. Gerald M. Maggiora, Veerabahu Shanmugasundaram
    Pages 39-100
  4. Lisa Peltason, Jürgen Bajorath
    Pages 119-132
  5. Martin Vogt, Jürgen Bajorath
    Pages 159-173
  6. Kristian Birchall, Valerie J. Gillet
    Pages 197-212
  7. Peter Ertl, Ansgar Schuffenhauer, Steffen Renner
    Pages 245-260
  8. Dragos Horvath
    Pages 261-298
  9. Markus Hartenfeller, Gisbert Schneider
    Pages 299-323
  10. Jerry O. Ebalunode, Charles Jagun, Weifan Zheng
    Pages 341-358
  11. Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, Cullen Cavallaro
    Pages 387-434
  12. Anne Kümmel, Christian N. Parker
    Pages 435-457
  13. Tudor I. Oprea, Elebeoba E. May, Andrei Leitão, Alexander Tropsha
    Pages 459-488
  14. David Vidal, Ricard Garcia-Serna, Jordi Mestres
    Pages 489-502
  15. Anne Mai Wassermann, Hanna Geppert, Jürgen Bajorath
    Pages 517-530
  16. Back Matter
    Pages 583-588

About this book


Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular Biology™ series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.


Chemical reaction modeling G protein-coupled receptor structures Molecular selectivity Pharmacophore concepts Small molecules Statistical standards Target-focused compound libraries Target-ligand interactions

Editors and affiliations

  • Jürgen Bajorath
    • 1
  1. 1., Department of Life Science InformaticsRheinische Friedrich-Wilhelms-UniversitäBonnGermany

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media, LLC 2011
  • Publisher Name Humana Press, Totowa, NJ
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-60761-838-6
  • Online ISBN 978-1-60761-839-3
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site