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Knowledge-Based Conformer Generation Using the Cambridge Structural Database.

07:00 EST 9th February 2018 | BioPortfolio

Summary of "Knowledge-Based Conformer Generation Using the Cambridge Structural Database."

Fast generation of plausible molecular conformations is central to molecular modelling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geometric distributions derived from the Cambridge Structural Database, it is possible to create biologically relevant conformations in the majority of cases analysed. The paper compares the performance of the approach with previously published evaluations, and presents some cases where the method fails. The method appears to show significantly improved performance in reproduction of the conformations of structures observed in the Cambridge Structural Database and the Protein Data Bank as compared to other published methods of a similar speed.

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This article was published in the following journal.

Name: Journal of chemical information and modeling
ISSN: 1549-960X
Pages:

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