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Generalization Rules for Binarized Descriptors

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Biological and Medical Data Analysis (ISBMDA 2006)

Part of the book series: Lecture Notes in Computer Science ((LNBI,volume 4345))

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Abstract

Virtual screening of molecules is one of the hot topics in life science. Often, molecules are encoded by descriptors with numerical values as a basis for finding regions with a high enrichment of active molecules compared to non-active ones. In this contribution we demonstrate that a simpler binary version of a descriptor can be used for this task as well with similar classification performance, saving computational and memory resources. To generate binary valued rules for virtual screening, we used the GenIntersect algorithm that heuristically determines common properties of the binary descriptor vectors. The results are compared to the ones achieved with numerical rules of a neuro-fuzzy system.

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Author information

Authors and Affiliations

  1. J.W. Goethe-Universität Frankfurt am Main, 60439, Frankfurt am Main, Germany

    Jürgen Paetz

Authors
  1. Jürgen Paetz
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Editors and Affiliations

  1. The Medical School, Lab of Medical Informatics, Aristotle University, Box 323, 54124, Thessaloniki, Greece

    Nicos Maglaveras  & Ioanna Chouvarda  & 

  2. Laboratory of Medical Informatics, Faculty of Medicine, Aristotle University of Thessaloniki, P.O.Box 323, 54124, Thessaloniki, Greece

    Vassilis Koutkias

  3. Institute of Informatics, Johann Wolfgang Goethe-Universität, 60054, Frankfurt a.M., Germany

    Rüdiger Brause

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© 2006 Springer-Verlag Berlin Heidelberg

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Paetz, J. (2006). Generalization Rules for Binarized Descriptors. In: Maglaveras, N., Chouvarda, I., Koutkias, V., Brause, R. (eds) Biological and Medical Data Analysis. ISBMDA 2006. Lecture Notes in Computer Science(), vol 4345. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11946465_7

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  • DOI: https://doi.org/10.1007/11946465_7

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-68063-5

  • Online ISBN: 978-3-540-68065-9

  • eBook Packages: Computer ScienceComputer Science (R0)

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