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Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.

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Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.

QDB archive DOI: 10.15152/QDB.217   DOWNLOAD

QsarDB content

Property AMES: Ames test mutagenicity class

Eq6: Model for α,β-unsaturated carbonyl compounds

Regression model (classification)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n Accuracy
Training set training 175 0.891
Test set external validation 44 0.864

Property MCGM: Mammalian cell gene mutation test class

Eq5: Model for α,β-unsaturated carbonyl compounds

Regression model (classification)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n Accuracy
Training set training 39 0.872
Test set external validation 9 0.889

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. QDB archive #217. QsarDB repository, 2020. http://dx.doi.org/10.15152/QDB.217

  • Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77. http://dx.doi.org/10.1016/j.tox.2009.11.023

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Title: Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.
Abstract: Chemically reactive, α, β-unsaturated carbonyl compounds are common environmental pollutants able to produce a wide range of adverse effects, including, e.g. mutagenicity. This toxic property can often be related to chemical structure, in particular to specific molecular substructures or fragments (alerts), which can then be used in specialized software or expert systems for predictive purposes. In the past, there have been many attempts to predict the mutagenicity of α, β-unsaturated carbonyl compounds through quantitative structure activity relationships (QSAR) but considering only one exclusive endpoint: the Ames test. Besides, even though those studies give a comprehensive understanding of the phenomenon, they do not provide substructural information that could be useful forward improving expert systems based on structural alerts (SAs). This work reports an evaluation of classification models to probe the mutagenic activity of α, β-unsaturated carbonyl compounds over two endpoints – the Ames and mammalian cell gene mutation tests – based on linear discriminant analysis along with the topological Substructure molecular design (TOPS-MODE) approach. The obtained results showed the better ability of the TOPS-MODE approach in flagging structural alerts for the mutagenicity of these compounds compared to the expert system TOXTREE. Thus, the application of the present QSAR models can aid toxicologists in risk assessment and in prioritizing testing, as well as in the improvement of expert systems, such as the TOXTREE software, where SAs are implemented.
URI: http://hdl.handle.net/10967/217
http://dx.doi.org/10.15152/QDB.217
Date: 2020-03-03


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2010T64.qdb.zip Models for α,β-unsaturated carbonyl compounds application/x-zip 73.13Kb View/Open
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