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The Use of Similarity and Clustering Techniques for the Prediction of Molecular Properties

  • Geoffrey M. Downs
  • Peter Willett
Chapter
Part of the Eurocourses: Chemical and Environmental Science book series (EUCE, volume 2)

Abstract

The fine chemicals industry makes extensive use of systems for the storage and manipulation of chemical structure information. The primary function of these systems is to provide facilities for storage and retrieval, but the close relationship that is known to exist between the structure of a molecule and its physical, chemical and biological properties has led to increasing interest in the use of chemical structure databases for the prediction of molecular properties.

Keywords

Similarity Coefficient Property Prediction Tanimoto Coefficient Inverted File Connection Table 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media Dordrecht 1991

Authors and Affiliations

  • Geoffrey M. Downs
    • 1
  • Peter Willett
    • 1
  1. 1.Department of Information StudiesUniversity of SheffieldSheffieldUK

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