Methods in Molecular Biology

Chemoinformatics

Concepts, Methods, and Tools for Drug Discovery

Editors: Bajorath, Jürgen (Ed.)

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Hardcover $189.00
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  • ISBN 978-1-58829-261-2
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Softcover $189.00
price for USA
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  • ISBN 978-1-61737-459-3
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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.

Reviews

"...a 'how-to' guide to chemoinformatics and how to use it in drug discovery...excellent reference material and is a worthwhile addition to the library of most computational chemists and to medical chemists." - Journal of Medicinal Chemistry

Table of contents (19 chapters)

  • Molecular Similarity Measures

    Maggiora, Gerald M. (et al.)

    Pages 1-50

  • Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data

    Willett, Peter

    Pages 51-63

  • A Web-Based Chemoinformatics System for Drug Discovery

    Bembenek, Scott D. (et al.)

    Pages 65-84

  • Application of Chemoinformatics to High-Throughput Screening

    Parker, Christian N. (et al.)

    Pages 85-110

  • Strategies for the Identification and Generation of Informative Compound Sets

    Lajiness, Michael S. (et al.)

    Pages 111-129

Buy this book

eBook $149.00
price for USA (gross)
  • ISBN 978-1-59259-802-1
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $189.00
price for USA
valid through November 5, 2017
  • ISBN 978-1-58829-261-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $189.00
price for USA
valid through November 5, 2017
  • ISBN 978-1-61737-459-3
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Chemoinformatics
Book Subtitle
Concepts, Methods, and Tools for Drug Discovery
Editors
  • Jürgen Bajorath
Series Title
Methods in Molecular Biology
Series Volume
275
Copyright
2004
Publisher
Humana Press
Copyright Holder
Humana Press
Distribution Rights
Distribution rights for India: CBS Publishers, New Delhi, India
eBook ISBN
978-1-59259-802-1
DOI
10.1385/1592598021
Hardcover ISBN
978-1-58829-261-2
Softcover ISBN
978-1-61737-459-3
Series ISSN
1064-3745
Edition Number
1
Number of Pages
XIV, 524
Topics