QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity

Andrey A. Toropov; Alla P. Toropova

doi:10.1016/S0166-1280(01)00695-9

QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity

Andrey A. Toropov, Alla P. Toropova

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

Optimal descriptors calculated in the presence of correlation weights in molecular graph of different kinds of vertices (i.e. chemical elements, e.g. H, C, O, etc.) and different Morgan extended connectivity of third-order values are reasonably better models of the acute aquatic toxicity (-log[LC₅₀]) of benzene derivatives. Statistical characteristics of the model are the following: on training set n = 44, r² = 0.8982, s = 0.251, F = 371; on test set n = 25, r² = 0.9181, s = 0.234, F = 258.

Original language	English
Pages (from-to)	129-134
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	578
DOIs	https://doi.org/10.1016/S0166-1280(01)00695-9
Publication status	Published - Feb 14 2002

Keywords

Acute aquatic toxicity of benzene derivatives
Correlation weighting of local (atomic) graph invariants
Morgan extended connectivity
QSAR

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Computational Theory and Mathematics
Atomic and Molecular Physics, and Optics

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10.1016/S0166-1280(01)00695-9

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abstract = "Optimal descriptors calculated in the presence of correlation weights in molecular graph of different kinds of vertices (i.e. chemical elements, e.g. H, C, O, etc.) and different Morgan extended connectivity of third-order values are reasonably better models of the acute aquatic toxicity (-log[LC50]) of benzene derivatives. Statistical characteristics of the model are the following: on training set n = 44, r2 = 0.8982, s = 0.251, F = 371; on test set n = 25, r2 = 0.9181, s = 0.234, F = 258.",

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AB - Optimal descriptors calculated in the presence of correlation weights in molecular graph of different kinds of vertices (i.e. chemical elements, e.g. H, C, O, etc.) and different Morgan extended connectivity of third-order values are reasonably better models of the acute aquatic toxicity (-log[LC50]) of benzene derivatives. Statistical characteristics of the model are the following: on training set n = 44, r2 = 0.8982, s = 0.251, F = 371; on test set n = 25, r2 = 0.9181, s = 0.234, F = 258.

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QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity

Abstract

Keywords

ASJC Scopus subject areas

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