I. Svitanko, M. Kumskov, I. L. Zyryanov, I. A. Suslov, “A Method for Describing the Molecular Electrostatic Potential in Determining Structure-Activity Relationship”, Mendeleev Commun., 1994, Volume 4, Issue 5,Pages <nobr>161

This article is cited in 5 papers

A Method for Describing the Molecular Electrostatic Potential in Determining Structure-Activity Relationship

I. Svitanko^a, M. Kumskov^a, I. L. Zyryanov^a, I. A. Suslov^b

^a N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b Higher Chemical College of the Russian Academy of Sciences, D.I. Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

Abstract: Electrostatic complementarity is more important than geometrical complementarity in quantitative structure-activity relationship (QSAR) calculations. The similarity of molecular electrostatic potentials (MEP) (the occurrence of combinations of points possessing a definite electrostatic potential) describes the structure–odour relationship as a particular case of such calculations at a sufficient probability level.

Language: English

DOI: 10.1070/MC1994v004n05ABEH000393