Conformational searching using a population-based incremental learning algorithm

Long, Stephen M., Tran, Tran T., Adams, Peter, Darwen, Paul, and Smythe, Mark L. (2011) Conformational searching using a population-based incremental learning algorithm. Journal of Computational Chemistry, 32 (8). pp. 1541-1549.

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Abstract

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: C18H38, C39H80, cycloheptadecane and a set of five drug-like molecules.

Item ID: 38965
Item Type: Article (Refereed Research - C1)
Keywords: conformational search; global minimum; population-based incremental learning; computational chemistry; molecular mechanics
ISSN: 1096-987X
Funders: Australian Postgraduate Award
Date Deposited: 18 Jun 2015 04:08
FoR Codes: 08 INFORMATION AND COMPUTING SCIENCES > 0801 Artificial Intelligence and Image Processing > 080108 Neural, Evolutionary and Fuzzy Computation @ 80%
03 CHEMICAL SCIENCES > 0305 Organic Chemistry > 030503 Organic Chemical Synthesis @ 20%
SEO Codes: 89 INFORMATION AND COMMUNICATION SERVICES > 8902 Computer Software and Services > 890299 Computer Software and Services not elsewhere classified @ 80%
92 HEALTH > 9299 Other Health > 929999 Health not elsewhere classified @ 20%
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