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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Bibliographic Details

Published in:	Journal of chemical information and modeling Vol. 47; no. 5; p. 1923
Main Authors:	Li, Jiabo, Ehlers, Tedman, Sutter, Jon, Varma-O'brien, Shikha, Kirchmair, Johannes
Format:	Journal Article
Language:	English
Published:	United States 01.09.2007
Subjects:	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 Access:	Get more information
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