Bayesian methods for the conformational classification of eight-membered rings

摘要

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 Csp(3) eight-membered rings described in the literature. The methods have also been employed to classify the solid-state conformation in Csp(3) eight-membered rings using data retrieved from an updated version of the Cambridge Structural Database (CSD).