Machine Learning-Based Models to Predict Modes of Toxic Action of Phenols to Tetrahymena Pyriformis

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dc.contributor.authorCastillo-Garit, J. A.
dc.contributor.authorBarigye, S. J.
dc.contributor.authorTorrens, F.
dc.contributor.authorTorreblanca, A.
dc.date.accessioned2023-02-09T14:25:07Z
dc.date.available2023-02-09T14:25:07Z
dc.date.issued2017
dc.description.abstractThe phenols are structurally heterogeneous pollutants and they present a variety of modes of toxic action (MOA), including polar narcotics, weak acid respiratory uncouplers, pro-electrophiles, and soft electrophiles. Because it is often difficult to determine correctly the mechanism of action of a compound, quantitative structure-activity relationship (QSAR) methods, which have proved their interest in toxicity prediction, can be used. In this work, several QSAR models for the prediction of MOA of 221 phenols to the ciliated protozoan Tetrahymena pyriformis, using Chemistry Development Kit descriptors, are reported. Four machine learning techniques (ML), k-nearest neighbours, support vector machine, classification trees, and artificial neural networks, have been used to develop several models with higher accuracies and predictive capabilities for distinguishing between four MOAs. They showed global accuracy values between 95.9% and 97.7% and area under Receiver Operator Curve values between 0.978 and 0.998; additionally, false alarm rate values were below 8.2% for training set. In order to validate our models, cross-validation (10-folds-out) and external test-set were performed with good behaviour in all cases. These models, obtained with ML techniques, were compared with others previously reported by other researchers, and the improvement was significant.en_US
dc.identifier.citationCastillo-Garit, J. A., Casañola-Martin, G. M., Barigye, S. J., Pham-The, H., Torrens, F., & Torreblanca, A. (2017). Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis. SAR and QSAR in Environmental Research, 28(9), 735-747.https://doi.org/10.1080/1062936X.2017.1376705en_US
dc.identifier.issn1029-046X
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7681
dc.language.isoenen_US
dc.publisherSAR and QSAR in Environmental Researchen_US
dc.subjectMolecular descriptoren_US
dc.subjectmachine learning techniqueen_US
dc.subjectQSARen_US
dc.subjectpollutanten_US
dc.titleMachine Learning-Based Models to Predict Modes of Toxic Action of Phenols to Tetrahymena Pyriformisen_US
dc.typeArticleen_US
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