Concepts, Methods, and Tools for Drug Discovery

  • Jürgen Bajorath

Part of the Methods in Molecular Biology™ book series (MIMB, volume 275)

Table of contents

  1. Front Matter
    Pages i-xiii
  2. Gerald M. Maggiora, Veerabahu Shanmugasundaram
    Pages 1-50
  3. Scott D. Bembenek, Brett A. Tounge, Steven J. Coats, Charles H. Reynolds
    Pages 65-84
  4. Christian N. Parker, Suzanne K. Schreyer
    Pages 85-110
  5. Michael S. Lajiness, Veerabahu Shanmugasundaram
    Pages 111-129
  6. Emilio Xavier Esposito, Anton J. Hopfinger, Jeffry D. Madura
    Pages 131-213
  7. Jérôme Gomar, Elie Giraud, David Turner, Roger Lahana, Pierre Alain Carrupt
    Pages 215-260
  8. Ling Xue, Florence L. Stahura, Jürgen Bajorath
    Pages 279-289
  9. Jeffrey W. Godden, Jürgen Bajorath
    Pages 291-300
  10. S. Stanley Young, Douglas M. Hawkins
    Pages 317-334
  11. Dora Schnur, Brett R. Beno, Andrew Good, Andrew Tebben
    Pages 355-377
  12. Weifan Zheng
    Pages 379-398
  13. Barry K. Lavine, Charles E. Davidson, Curt Breneman, William Kaat
    Pages 399-425
  14. Mehran Jalaie, Rieko Arimoto, Eric Gifford, Sabine Schefzick, Chris L. Waller
    Pages 449-520
  15. Back Matter
    Pages 521-524

About this book


In the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; the generation of novel classes of molecular descriptors; and Web-based tools for chemical database access and management. Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P450 isoforms.
State-of-the-art and user-friendly, Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process.

Editors and affiliations

  • Jürgen Bajorath
    • 1
    • 2
  1. 1.Albany Molecular Research Inc.Bothell Research CenterBothell
  2. 2.University of WashingtonSeattle

Bibliographic information

  • DOI
  • Copyright Information Humana Press 2004
  • Publisher Name Humana Press
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-58829-261-2
  • Online ISBN 978-1-59259-802-1
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site