SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl-sulfanyltetrazoles using CORAL

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10128102" target="_blank" >RIV/00216208:11310/12:10128102 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2012.04.061" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2012.04.061</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2012.04.061" target="_blank" >10.1016/j.cplett.2012.04.061</a>

Result language
angličtina
Original language name
SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl-sulfanyltetrazoles using CORAL
Original language description
The CORAL software (http://www.insilico.eu/coral) was used to build up the SMILES-based quantitative structure-property relationship (QSPR) for half-wave potential of 1-phenyl-5-benzyl-sulfanyltetrazoles. The QSPR developed is one-variable model based onthe optimal descriptors calculated with the Monte Carlo method. The approach has been checked with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the endpoint) of the model are 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
CB - Analytical chemistry, separation
OECD FORD branch
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Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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