Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00064165%3A_____%2F16%3A10331405" target="_blank" >RIV/00064165:_____/16:10331405 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11110/16:10331405
Result on the web
<a href="http://dx.doi.org/10.1016/j.etap.2016.11.010" target="_blank" >http://dx.doi.org/10.1016/j.etap.2016.11.010</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.etap.2016.11.010" target="_blank" >10.1016/j.etap.2016.11.010</a>

Result language
angličtina
Original language name
Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method
Original language description
By optimization of so-called correlation weights of attributes of simplified molecular input-line entry system (SMILES) quantitative structure - activity relationships (QSAR) for toxicity towards Pimephales promelas are established. A new SMILES attribute has been utilized in this work. This attribute is a molecular descriptor, which reflects (i) presence of different kinds of bonds (double, triple, and stereo chemical bonds); (ii) presence of nitrogen, oxygen, sulphur, and phosphorus atoms; and (iii) presence of fluorine, chlorine, bromine, and iodine atoms. The statistical characteristics of the best model are the following: n =226, r(2) = 0.7630, RMSE = 0.654 (training set); n = 114, r(2) = 0.7024, RMSE= 0.766 (calibration set); n = 226, r(2) = 0.6292, RMSE = 0.870 (validation set). A new criterion to select a preferable split into the training and validation sets are suggested and discussed.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
FR - Pharmacology and apothecary chemistry
OECD FORD branch
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Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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