Media type: E-Article Title: Conformational searching using a population‐based incremental learning algorithm Contributor: Long, Stephen M.; Tran, Tran T.; Adams, Peter; Darwen, Paul; Smythe, Mark L. imprint: Wiley, 2011 Published in: Journal of Computational Chemistry Language: English DOI: 10.1002/jcc.21732 ISSN: 0192-8651; 1096-987X Keywords: Computational Mathematics ; General Chemistry Origination: Footnote: Description: <jats:title>Abstract</jats:title><jats:p>A new population‐based incremental learning algorithm for conformational searching of molecules is presented. This algorithm is particularly effective at determining, by relatively small number of energy minimizations, global energy minima of large flexible molecules. The algorithm is also able to find a large set of low energy conformations of more rigid small molecules. The performance of the algorithm is relation to other algorithm is examined via the test molecules: C<jats:sub>18</jats:sub>H<jats:sub>38</jats:sub>, C<jats:sub>39</jats:sub>H<jats:sub>80</jats:sub>, cycloheptadecane and a set of five drug‐like molecules. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011</jats:p>