Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery
- ISBN-10
- 1592598021
- ISBN-13
- 9781592598021
- Series
- Chemoinformatics
- Category
- Medical
- Pages
- 524
- Language
- English
- Published
- 2004
- Publisher
- Springer Science & Business Media
- Author
- Jürgen Bajorath
Description
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; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. 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. Understand the key concepts and novel methods behind chemoinformatics See cutting-edge chemoinformatic methods applied to the drug discovery process Appreciate the conceptual and methodological diversity of chemoinformatics Master the basics of machine learning, library design, and ADME modeling.
Get the book
Other editions
-
- 2006-11-23
- 295 pages
- Ebook
- Springer Science & Business Media
-
- 2012-07-27
- 216 pages
- Paperback
- CRC Press
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