Generating conformer ensembles using a multiobjective genetic algorithm

The task of generating a nonredundant set of low-energy conformations for small molecules is of fundamental importance for many molecular modeling and drug-design methodologies. Several approaches to conformer generation have been published. Exhaustive searches suffer from the exponential growth of...

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Vydané v:	Journal of chemical information and modeling Ročník 47; číslo 6; s. 2462
Hlavní autori:	Vainio, Mikko J, Johnson, Mark S
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 01.11.2007
Predmet:	Algorithms Computational Biology Crystallography, X-Ray Genome - genetics Models, Genetic Nucleic Acid Conformation
ISSN:	1549-9596
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