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

Use of Compound Structural Descriptors for Increasing the Efficiency of QSAR Study 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Genetics Springer Journals

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

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Publisher
Nauka/Interperiodica
Copyright
Copyright © 2005 by MAIK “Nauka/Interperiodica”
Subject
Biomedicine; Microbial Genetics and Genomics; Animal Genetics and Genomics; Human Genetics
ISSN
1022-7954
eISSN
1608-3369
D.O.I.
10.1007/s11177-005-0166-x
Publisher site
See Article on Publisher Site

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.

Journal

Russian Journal of GeneticsSpringer Journals

Published: Aug 9, 2005

References

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