Clustering of Molecules: Influence of the Similarity Measures

  • Samia Aci
  • Gilles Bisson
  • Sylvaine Roy
  • Samuel Wieczorek
Part of the Studies in Classification, Data Analysis, and Knowledge Organization book series (STUDIES CLASS)

Abstract

In this paper, we present the results of an experimental study to analyze the effect of various similarity (or distance) measures on the clustering quality of a set of molecules. We mainly focused on the clustering approaches able to directly deal with the 2D representation of the molecules (i.e., graphs). In such a context, we found that it seems relevant to use an approach based on asymmetrical measures of similarity. Our experiments are carried out on a dataset coming from the High Throughput Screening HTS domain.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2007

Authors and Affiliations

  • Samia Aci
    • 1
  • Gilles Bisson
    • 2
  • Sylvaine Roy
    • 3
  • Samuel Wieczorek
    • 3
  1. 1.Centre de Criblage pour Molécules BioactivesGrenoble Cedex 9France
  2. 2.Laboratoire TIMC-IMAG, CNRS / UJF 5525La TroncheFrance
  3. 3.Laboratoire Biologie, Informatique, MathématiquesCEA-DSV-iRTSVGrenoble Cedex 9France

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