A METHOD FOR DESCRIBING THE MOLECULAR ELECTROSTATIC POTENTIAL IN DETERMINING STRUCTURE-ACTIVITY RELATIONSHIP

Authors
SVITANKO IV KUMSKOV MI ZYRYANOV IL SUSLOV IA
Citation
Iv. Svitanko et al., A METHOD FOR DESCRIBING THE MOLECULAR ELECTROSTATIC POTENTIAL IN DETERMINING STRUCTURE-ACTIVITY RELATIONSHIP, Mendeleev communications, (5), 1994, pp. 161-162
Citations number
8
Categorie Soggetti
Chemistry
Journal title
Mendeleev communications → ACNP
ISSN journal
09599436
Issue
5
Year of publication
1994
Pages
161 - 162
Database
ISI
SICI code
0959-9436(1994):5<161:AMFDTM>2.0.ZU;2-V
Abstract
Electrostatic complementarity is more important than geometrical compl ementarity in quantitative structure-activity relationship (QSAR) calc ulations. The similarity of molecular electrostatic potentials (MEP) ( the occurrence of combinations of points possessing a definite electro static potential) describes the structure-odour relationship as a part icular case of such calculations at a sufficient probability level.