CAESAR: a new conformer generation algorithm based on recursive buildup and local rotational symmetry consideration

A highly efficient conformer search algorithm based on a divide-and-conquer and recursive conformer build-up approach is presented in this paper. This approach is combined with consideration of local rotational symmetry so that conformer duplicates due to topological symmetry in the systematic searc...

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Veröffentlicht in:	Journal of chemical information and modeling Jg. 47; H. 5; S. 1923
Hauptverfasser:	Li, Jiabo, Ehlers, Tedman, Sutter, Jon, Varma-O'brien, Shikha, Kirchmair, Johannes
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 01.09.2007
Schlagworte:	Algorithms Artificial Intelligence Catalysis Computers Crystallography, X-Ray Databases, Factual Ligands Molecular Conformation Receptors, Drug - chemistry Receptors, Drug - drug effects Reproducibility of Results Software
ISSN:	1549-9596
Online-Zugang:	Weitere Angaben
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