Use of Compound Structural Descriptors for Increasing the Efficiency of QSAR Study

Authors: Tarasov, V.¹; Mustafaev, O.¹; Abilev, S.²; Mel’nik, V.¹

Source: Russian Journal of Genetics, Volume 41, Number 7, July 2005 , pp. 814-821(8)

Publisher: MAIK Nauka/Interperiodica

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Abstract:

A new concept of describing the dependence of the mutagenic activity of a chemical substance on its structure (QSAR analysis) is presented. It involves compound descriptors, which are combinations of unrelated fragments of molecular structure. Software has been developed to generate various structural fragments of molecules and their combinations (ensembles) and select compound descriptors of statistical significance for the biological activity of a chemical. By examples of univocal compound descriptors consisting of two structural fragments and present only in active or only in inactive compounds, it has been shown that the efficiency of QSAR study can be increased fourfold or more. The approach has been applied to a set of 105 compounds whose mutagenic effect on rodent germline cells is known.

Document Type: Research article

DOI: http://dx.doi.org/10.1007/s11177-005-0166-x

Affiliations: 1: Vavilov Institute of General Genetics, Russian Academy of Sciences, Moscow, 119991, Russia, 2: Vavilov Institute of General Genetics, Russian Academy of Sciences, Moscow, 119991, Russia, Email: abilev@vigg.ru

Publication date: 2005-07-01