An ant algorithm for the conformational analysis of flexible molecules

• Published in: Journal of computational chemistry Vol. 28; no. 5; pp. 890 - 898
• Main Authors: Daeyaert, Frits, De Jonge, Marc, Koymans, Luc, Vinkers, Maarten
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.04.2007; Wiley Subscription Services, Inc
• Subjects: Alanine - chemistry; Algorithms; Alkanes - chemistry; ant algorithm; Benzamides; Computer Simulation; conformational analysis; continuous search spaces; Factor Analysis, Statistical; Imatinib Mesylate; Models, Chemical; Molecular Conformation; Molecular structure; Molecules; Oligopeptides - chemistry; optimization; Optimization algorithms; Parameter optimization; Pharmaceutical Preparations - chemistry; Piperazines - chemistry; Pyrimidines - chemistry; Vitamin A - chemistry
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.20595

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