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3D superposition of chemical fragments for N-membered rings: application to conformational analysis

✍ Scribed by Mathieu Kessler; José Pérez

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
199 KB
Volume
25
Category
Article
ISSN
0886-9383

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✦ Synopsis

Abstract

In this paper a procedure is suggested for the 3D superposition of chemical fragments, which is specifically designed for rings molecules and can be combined with statistical multivariate procedures to extract useful conformational information. The procedure relies on the plane introduced by Cremer and Pople ‘A general definition of ring puckering coordinates. J. Am. Chem. Soc. 1975; 97(6): 1354–1358’ to define the celebrated puckering coordinates, and provides a measure of distance between two geometrical conformations. Real datasets are analyzed to illustrate how it can be used as input to agglomerative clustering methods, multidimensional scaling analysis and allows to compute the centroid of a group of fragments. Copyright © 2010 John Wiley & Sons, Ltd.

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## Abstract Because of its presence in many molecules of biological relevance, the conformational analysis of five‐membered rings using ^3^J~HH~ scalar coupling data from NMR is a topic of considerable interest. Typically, conformational analysis involves the use of a well‐established mathematical