Author
Keywords
Abstract

We introduce the mixed product of three vectors spanning four molecular locations as a descriptor of optical isomerism. This descriptor is very efficient as it does not require molecular superposition, and is very robust in discriminating between a given isomer and its mirror image. In particular, conformational isomers that are mirror images of each other, as well as optical isomers have opposite sign of the descriptor value. For efficient database searches, the optical isomerism descriptor can be used to complement an available ultrafast shape recognition (USR) method based solely on distances, which is not able to distinguish enantiomers. By an extensive comparison of the USR-based similarity score with an approach based on Gaussian molecular volume overlap, the accuracy and completeness of the former are discussed.

Year of Publication
2010
Journal
Journal of Molecular Graphics and Modelling
Volume
29
Issue
3
Number of Pages
443-449
Date Published
2010 Nov
Type of Article
Research Article
ISSN Number
1873-4243
DOI
10.1016/j.jmgm.2010.08.007
Alternate Journal
J. Mol. Graph. Model.
PMID
20884264
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