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Chapter 16. Overview of Quantitative Structure–Activity Relationships (QSAR)

  1. Ralph Rapley2,
  2. Stuart Harbron3
  1. David A. Winkler

Published Online: 27 SEP 2005

DOI: 10.1002/0470020202.ch16

Book Title

Molecular Analysis and Genome Discovery

Molecular Analysis and Genome Discovery

Additional Information

How to Cite

Winkler, D. A. (2005) Overview of Quantitative Structure–Activity Relationships (QSAR), in Molecular Analysis and Genome Discovery (eds R. Rapley and S. Harbron), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/0470020202.ch16

Editor Information

  1. 2

    University of Hertfordshire, UK

  2. 3

    The Enzyme Technology Consultancy, UK

Author Information

  1. CSIRO Molecular Science, Private Bag 10, Clayton South MDC, Clayton 3169, Australia

Publication History

  1. Published Online: 27 SEP 2005
  2. Published Print: 23 APR 2004

ISBN Information

Print ISBN: 9780471499190

Online ISBN: 9780470020203

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CHAPTER TOOLS

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Keywords:

  • quantitative structure–activity relationships (QSAR);
  • comparative molecular field analysis (CoMFA);
  • multiple linear regression (MLR);
  • principal components analysis (PCA);
  • automatic relevance determination (ARD);
  • support vector machine (SVM);
  • Gaussian processes;
  • radial basis functions (RBF)

Summary

This chapter contains sections titled:

  • Modelling structure–activity relationships

  • The QSAR method

  • Generation of descriptors

  • Descriptor selection

  • Structure–activity mapping

  • Validation and testing

  • Applications and conclusions

  • References

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