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An ant algorithm for the conformational analysis of flexible molecules

✍ Scribed by Frits Daeyaert; Marc De Jonge; Luc Koymans; Maarten Vinkers

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
592 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. Β© 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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