Статья

CORAL: Quantitative structure–activity relationship models for estimating toxicity of organic compounds in rats

Alla P. ToropovaIstituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, Milano, ItalyAndrey A. ToropovIstituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, 20156, Via La Masa 19, Milano, ItalyEmilio BenfenatiIstituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, 20156, Via La Masa 19, Milano, ItalyGiuseppina GiniDepartment of Electronics and Information, Politecnico di Milano, Piazza Leonardo da Vinci, 32, 20133 Milano, ItalyDanuta LeszczyńskaInterdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, Mississippi 39217-0510Jerzy LeszczyńskiInterdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, Mississippi 39217

2011en

ABI

Аннотация

For six random splits, one-variable models of rat toxicity (minus decimal logarithm of the 50% lethal dose [pLD50], oral exposure) have been calculated with CORAL software (http://www.insilico.eu/coral/). The total number of considered compounds is 689. New additional global attributes of the simplified molecular input line entry system (SMILES) have been examined for improvement of the optimal SMILES-based descriptors. These global SMILES attributes are representing the presence of some chemical elements and different kinds of chemical bonds (double, triple, and stereochemical). The "classic" scheme of building up quantitative structure-property/activity relationships and the balance of correlations (BC) with the ideal slopes were compared. For all six random splits, best prediction takes place if the aforementioned BC along with the global SMILES attributes are included in the modeling process. The average statistical characteristics for the external test set are the following: n = 119 ± 6.4, R(2) = 0.7371 ± 0.013, and root mean square error = 0.360 ± 0.037.

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Идентификаторы

DOI: 10.1002/jcc.21848

Цитирования и источники

Цитирований: 2Использованных источников: 0

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