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Pattern Search in Molecules with FANS: Preliminary Results

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Applications of Evolutionary Computing (EvoWorkshops 2003)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 2611))

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Abstract

We show here how FANS, a fuzzy sets-based heuristic, is applied to a particular case of the Molecular Structure Matching problem: given two molecules A (the pattern) and B (the target) we want to find a subset of points of B whose set of intra-atomic distances is the most similar to that of A. This is a hard combinatorial problem because, first we have to determine a subset of atoms of B and then some order for them has to be established.

We analyze how the size of the pattern affects the performance of the heuristic, thus obtaining guidelines to approach the solution of real problems in the near future.

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Author information

Authors and Affiliations

  1. Depto. de Ciencias de la Computación e I.A, Universidad de Granada, Calle Periodista Daniel Saucedo Aranda s/n, 18071, Granada, Spain

    Armando Blanco, David A. Pelta & Jose-L. Verdegay

Authors
  1. Armando Blanco
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  2. David A. Pelta
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  3. Jose-L. Verdegay
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Editor information

Editors and Affiliations

  1. Dept. of Computer Engineering, University of Parma, Parco Area delle Scienze 181/a, 43100, Parma, Italy

    Stefano Cagnoni

  2. Computing Laboratory, University of Kent, Canterbury, Kent, CT2 7NF, UK

    Colin G. Johnson

  3. Dept. of Information and Communications Technologies Faculty of Computer Science, University of A Coruña, A Coruña, CP 15071, Spain

    Juan J. Romero Cardalda

  4. Dept. of Mathematics and Computer Science, Free University of Amsterdam, de Boelelaan 1081a, 1081 HV, Amsterdam, The Netherlands

    Elena Marchiori

  5. Schol of Systems Engineering, University of Reading, PO Box 225, Whiteknights, Reading, RG6 6AY, UK

    David W. Corne

  6. AnimatLab, 8 rue du capitaine Scott, 75015, Paris, France

    Jean-Arcady Meyer  & Agnès Guillot  & 

  7. SAP AG, Neurottstrasse 16, 69190, Walldorf, Germany

    Jens Gottlieb

  8. Parallel Computing and Complex Systems Group, University of Leipzig, Augustusplatz 10/11, 04109, Leipzig, Germany

    Martin Middendorf

  9. Algorithms and Data Structures Group Institute of Computer Graphics, Vienna University of Technology, Favoritenstrasse 9-11/186, 1040, Vienna, Austria

    Günther R. Raidl

  10. School of Computing, Napier University, 219 Colinton Road, Edinburgh, EH14 1DJ, UK

    Emma Hart

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© 2003 Springer-Verlag Berlin Heidelberg

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Blanco, A., Pelta, D.A., Verdegay, JL. (2003). Pattern Search in Molecules with FANS: Preliminary Results. In: Cagnoni, S., et al. Applications of Evolutionary Computing. EvoWorkshops 2003. Lecture Notes in Computer Science, vol 2611. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-36605-9_2

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  • DOI: https://doi.org/10.1007/3-540-36605-9_2

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-00976-4

  • Online ISBN: 978-3-540-36605-8

  • eBook Packages: Springer Book Archive

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