M. I. Skvortzova, I. V. Stankevich, V. A. Palyulin, N. S. Zefirov, “Molecular similarity concept and its use for predicting the properties of chemical compounds”, Usp. Khim., 2006, Volume 75, Issue 11,Pages <nobr>1074

This article is cited in 7 papers

Molecular similarity concept and its use for predicting the properties of chemical compounds

M. I. Skvortzova^a, I. V. Stankevich^b, V. A. Palyulin^c, N. S. Zefirov^c

^a N.D. Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences
^b A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, Moscow
^c Lomonosov Moscow State University, Faculty of Chemistry

Abstract: Main methods for determination of the degree of molecular similarity used in modern theoretical chemistry are surveyed. Methods for predicting the properties of chemical compounds based on the statement ′similar structures possess similar properties′ are described. Examples of using these approaches for the modelling of structure–property correlations for organic compounds are given.

Received: 12.12.2005

DOI: 10.1070/RC2006v075n11ABEH003616