Bayesian methods for the conformational classification of eight-membered rings

J. Pérez, Kim Nolsøe, M. Kessler, L. García, E. Pérez, J. L. Serrano

    Research output: Contribution to journalJournal articleResearchpeer-review


    Two methods for the classification of eight-membered rings based on a Bayesian analysis are presented. The two methods share the same probabilistic model for the measurement of torsion angles, but while the first method uses the canonical forms of cyclooctane and, given an empirical sequence of eight torsion angles, yields the probability that the associated structure corresponds to each of the ten canonical conformations, the second method does not assume previous knowledge of existing conformations and yields a clustering classification of a data set, allowing new conformations to be detected. Both methods have been tested using the conformational classification of Csp3 eight-membered rings described in the literature. The methods have also been employed to classify the solidstate conformation in Csp3 eight-membered rings using data retrieved from an updated version of the Cambridge Structural Database (CSD).
    Original languageEnglish
    JournalActa Crystallographica. Section B: Structural Science
    Pages (from-to)585-594
    Publication statusPublished - 2005

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