Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study

Subhash C Basak; Gregory D. Grunwald

doi:10.1016/0045-6535(95)00122-O

Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study

Subhash C Basak, Gregory D. Grunwald

Natural Resources Research Institute

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

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Abstract

Five molecular similarity methods have been used to estimate mutagenicity of a set of 73 aromatic and heteroaromatic amines. Two of the similarity methods (AP, PC_TI) are based on topological parameters. Two other methods (PC_PROP, PROP) are derived from physicochemical and electronic parameters. The fifth method, PC_ALL is based on a combination of both topological and physicochemical parameters. The effectiveness of the five similarity methods in the rapid evaluation of mutagenicity is discussed.

Original language	English (US)
Pages (from-to)	2529-2546
Number of pages	18
Journal	Chemosphere
Volume	31
Issue number	1
DOIs	https://doi.org/10.1016/0045-6535(95)00122-O
State	Published - Jul 1995

Bibliographical note

Funding Information:
This is contribution number 141 from the Center for Water and the Environment of the Natural Resources Research Institute. Research reported in this paper was supported, in part, by cooperative agreement CR 819621 from the United States Environmental Protection Agency, by grant F49620-94-1-0401 from the United States Air Force, Exxon Biomedical Sciences, Inc., and the Structure-Activity Relationship Consortium (SARCON) of the Natural Resources Research Institute at the University of Minnesota.

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title = "Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study",

abstract = "Five molecular similarity methods have been used to estimate mutagenicity of a set of 73 aromatic and heteroaromatic amines. Two of the similarity methods (AP, PCTI) are based on topological parameters. Two other methods (PCPROP, PROP) are derived from physicochemical and electronic parameters. The fifth method, PCALL is based on a combination of both topological and physicochemical parameters. The effectiveness of the five similarity methods in the rapid evaluation of mutagenicity is discussed.",

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note = "Funding Information: This is contribution number 141 from the Center for Water and the Environment of the Natural Resources Research Institute. Research reported in this paper was supported, in part, by cooperative agreement CR 819621 from the United States Environmental Protection Agency, by grant F49620-94-1-0401 from the United States Air Force, Exxon Biomedical Sciences, Inc., and the Structure-Activity Relationship Consortium (SARCON) of the Natural Resources Research Institute at the University of Minnesota.",

year = "1995",

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AU - Grunwald, Gregory D.

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PY - 1995/7

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N2 - Five molecular similarity methods have been used to estimate mutagenicity of a set of 73 aromatic and heteroaromatic amines. Two of the similarity methods (AP, PCTI) are based on topological parameters. Two other methods (PCPROP, PROP) are derived from physicochemical and electronic parameters. The fifth method, PCALL is based on a combination of both topological and physicochemical parameters. The effectiveness of the five similarity methods in the rapid evaluation of mutagenicity is discussed.

AB - Five molecular similarity methods have been used to estimate mutagenicity of a set of 73 aromatic and heteroaromatic amines. Two of the similarity methods (AP, PCTI) are based on topological parameters. Two other methods (PCPROP, PROP) are derived from physicochemical and electronic parameters. The fifth method, PCALL is based on a combination of both topological and physicochemical parameters. The effectiveness of the five similarity methods in the rapid evaluation of mutagenicity is discussed.

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Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study

Abstract

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