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Pattern recognition display methods for the analysis of computed molecular properties

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Summary

Pattern recognition methods, particularly the ‘unsupervised learning’ techniques, are well suited for the preliminary analysis of the large data sets produced by computer chemistry. The use of linear and non-linear display methods for such exploratory analysis are exemplified with the aid of two data sets of biologically active molecules. Advantages and disadvantages of these techniques are discussed.

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Authors and Affiliations

  1. Department of Physical Sciences, Wellcome Research Laboratories, Langley Court, BR3 3BS, Beckenham, Kent, UK

    Brian Hudson, David J. Livingstone & Elizabeth Rahr

Authors
  1. Brian Hudson
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  2. David J. Livingstone
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  3. Elizabeth Rahr
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Hudson, B., Livingstone, D.J. & Rahr, E. Pattern recognition display methods for the analysis of computed molecular properties. J Computer-Aided Mol Des 3, 55–65 (1989). https://doi.org/10.1007/BF01590995

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  • DOI: https://doi.org/10.1007/BF01590995

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