Pattern Search in Molecules with FANS: Preliminary Results

Autor:	Jose-L. Verdegay, Armando Blanco, David A. Pelta
Rok vydání:	2003
Předmět:	Set (abstract data type) Combinatorics Matching (graph theory) Computer science Heuristic business.industry Fuzzy set Combinatorial optimization Local search (optimization) business Fuzzy logic Algorithm Pattern search
Zdroj:	Lecture Notes in Computer Science ISBN: 9783540009764 EvoWorkshops
DOI:	10.1007/3-540-36605-9_2
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b60617c8f5a759228c53bc13c6d5217d https://doi.org/10.1007/3-540-36605-9_2 Zobrazit plný text záznamu