Pattern search in molecules with FANS: preliminary results

Authors:
Armando Blanco;David A. Pelta;Jose-L. Verdegay
Affiliations:
Depto. de Ciencias de la Computación e I.A., Universidad de Granada, Granada, Spain;Depto. de Ciencias de la Computación e I.A., Universidad de Granada, Granada, Spain;Depto. de Ciencias de la Computación e I.A., Universidad de Granada, Granada, Spain
Venue:
EvoWorkshops'03 Proceedings of the 2003 international conference on Applications of evolutionary computing
Year:
2003

Citing 3
Cited 0

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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.