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...

Celý popis

Podrobná bibliografia

Vydané v:	Journal of chemical information and modeling Ročník 47; číslo 5; s. 1923
Hlavní autori:	Li, Jiabo, Ehlers, Tedman, Sutter, Jon, Varma-O'brien, Shikha, Kirchmair, Johannes
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 01.09.2007
Predmet:	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
On-line prístup:	Zistit podrobnosti o prístupe
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!