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

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Applied Multivariate Analysis in SAR and Environmental Studies

Part of the book series: Eurocourses: Chemical and Environmental Science ((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.

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Author information

Authors and Affiliations

  1. Department of Information Studies, University of Sheffield, Western Bank, Sheffield, S10 2TN, UK

    Geoffrey M. Downs & Peter Willett

Authors
  1. Geoffrey M. Downs
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  2. Peter Willett
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Editor information

Editors and Affiliations

  1. Centre de Traitement de I’Information Scientifique, Lyon, France

    J. Devillers

  2. Commission of the European Communities, Joint Research Centre, Environment Institute, Ispra, Italy

    W. Karcher

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© 1991 Springer Science+Business Media Dordrecht

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Downs, G.M., Willett, P. (1991). The Use of Similarity and Clustering Techniques for the Prediction of Molecular Properties. In: Devillers, J., Karcher, W. (eds) Applied Multivariate Analysis in SAR and Environmental Studies. Eurocourses: Chemical and Environmental Science, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-3198-8_8

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  • DOI: https://doi.org/10.1007/978-94-011-3198-8_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-5410-2

  • Online ISBN: 978-94-011-3198-8

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