An ant algorithm for the conformational analysis of flexible molecules.
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.
Daeyaert
Frits
F
Molmo Services BVBA, Campus Blairon 424, 2300 Turnhout, Belgium. frits@molmo.be
De Jonge
Marc
M
Koymans
Luc
L
Vinkers
Maarten
M
D000409:Alanine / Q000737:chemistry; D000465:Algorithms; D000473:Alkanes / Q000737:chemistry; D001549:Benzamides; D003198:Computer Simulation; D005163:Factor Analysis, Statistical; D000068877:Imatinib Mesylate; D008956:Models, Chemical; D008968:Molecular Conformation; D009842:Oligopeptides / Q000737:chemistry; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010879:Piperazines / Q000737:chemistry; D011743:Pyrimidines / Q000737:chemistry; D014801:Vitamin A / Q000737:chemistry
D000473:Alkanes; D001549:Benzamides; D009842:Oligopeptides; D004364:Pharmaceutical Preparations; D010879:Piperazines; D011743:Pyrimidines; D014801:Vitamin A; D000068877:Imatinib Mesylate; C022884:undecane; D000409:Alanine