Pattern Search in Molecules with FANS: Preliminary Results
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.
KeywordsLocal Search Pattern Size Semantic Neighborhood Protein Structure Comparison Matched Atom
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