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Conformational searching using a population‐based incremental learning algorithm
Author(s) -
Long Stephen M.,
Tran Tran T.,
Adams Peter,
Darwen Paul,
Smythe Mark L.
Publication year - 2011
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.21732
Subject(s) - maxima and minima , algorithm , set (abstract data type) , molecule , population , energy (signal processing) , computer science , test set , relation (database) , mathematics , artificial intelligence , data mining , physics , statistics , quantum mechanics , mathematical analysis , demography , sociology , programming language
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 18 H 38 , C 39 H 80 , cycloheptadecane and a set of five drug‐like molecules. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011