GEOMETRIC MOLECULAR SIMILARITY FROM VOLUME-BASED DISTANCE MINIMIZATION - APPLICATION TO SAXITOXIN AND TETRODOTOXIN

Authors
PETITJEAN M
Citation
M. Petitjean, GEOMETRIC MOLECULAR SIMILARITY FROM VOLUME-BASED DISTANCE MINIMIZATION - APPLICATION TO SAXITOXIN AND TETRODOTOXIN, Journal of computational chemistry, 16(1), 1995, pp. 80-90
Citations number
29
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
16
Issue
1
Year of publication
1995
Pages
80 - 90
Database
ISI
SICI code
0192-8651(1995)16:1<80:GMSFVD>2.0.ZU;2-H
Abstract
The geometric molecular dissimilarity between two molecules is defined as the difference between the volume of their union minus the volume of their intersection. This dissimilarity has the mathematical propert ies of a distance. This distance is minimized under all rotations and translations using a discrete Broyden, Fletcher, Goldfarb & Shanno (B. F.G.S.) algorithm. The optimal geometric superimposition of saxitoxin and tetrodotoxin is discussed. (C) 1995 by John Wiley and Sons, Inc.