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A quantitative representation of molecular surface shape. II: Protein classification using Fourier shape descriptors and classical scaling

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Abstract

A quantitative means of describing molecular shape has been described and developed in the first paper of this series. In this second paper these techniques are further developed to enable the classification of protein “surface” shape. Essentially the molecular surface shape descriptors are considered as components of a vector in a multidimensional space. The closer two vectors are to each other, the more similar are the shapes from which the vectors were derived.

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Authors and Affiliations

  1. Department of Crystallography, Birkbeck College, WCIE7HX, London, UK

    Steve Leicester

  2. Department of Physics and Astronomy, University College London, Gower Street, WC1E6BT, London, UK

    John Finney

  3. Biostructure Department, Novo Nordisk A/S, DK-2880, Bagsvard, Denmark

    Robert Bywater

Authors
  1. Steve Leicester
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  2. John Finney
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  3. Robert Bywater
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Leicester, S., Finney, J. & Bywater, R. A quantitative representation of molecular surface shape. II: Protein classification using Fourier shape descriptors and classical scaling. J Math Chem 16, 343–365 (1994). https://doi.org/10.1007/BF01169217

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  • DOI: https://doi.org/10.1007/BF01169217

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