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An ant algorithm for the conformational analysis of flexible molecules
Author(s) -
Daeyaert Frits,
De Jonge Marc,
Koymans Luc,
Vinkers Maarten
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20595
Subject(s) - algorithm , travelling salesman problem , computer science , ant , molecule , chemistry , computer network , organic chemistry
Abstract Originally, the ant system was developed for optimization in discrete search spaces such as the traveling salesman problem. We detail our adaptation of the algorithm to optimization in the continuous search space of conformational analysis. The parameters of the algorithm were tuned using a simple test molecule, undecane, and a drug molecule, imatinib. The algorithm is further tested on four more drug or drug‐like molecules, on vitamin A and on alanine tetrapeptide. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007