Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery

Univ. of Washington, Seattle. Offers a survey of key concepts, novel methods, and applications of chemoinformatics. Discusses the theory behind the concepts of molecular similarity and diversity and offers different methods for describing molecular chirality and conformational parameters. For resear...

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Bibliographic Details
Main Author: Jurgen Bajorath
Format: Printed Book
Published: Totowa, N.J Humana Press 2004
Series:Methods in molecular biology (Clifton, N.J.), v. 275.
Subjects:
Cheminformatics. Computational chemistry.
Table of Contents:
  • 1. Molecular similarity measures
  • 2. Evaluation of molecular similarity and molecular diversity methods using biological activity data
  • 3. A web-based chemoinformatics system for drug discovery
  • 4. Application of chemoinformatics to high throughput screening
  • 5. Strategies for the identification and generation of informative compound sites
  • 6. Methods for applying the quantitative structure
  • 7. 3D-logp; an alignment-free 3D description of local lipophilicity for QSAR studies
  • 8. Derivation and applications of molecular descriptors based on approximate surface area
  • 9. Cell-based partitioning
  • 10. Partitioning in binary-transformed chemical descriptor spaces.

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