Prediction of retention characteristics of heterocyclic compounds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10314844" target="_blank" >RIV/00216208:11310/15:10314844 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11160/15:10314844
Result on the web
<a href="http://link.springer.com/article/10.1007/s00216-015-9067-6/fulltext.html" target="_blank" >http://link.springer.com/article/10.1007/s00216-015-9067-6/fulltext.html</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00216-015-9067-6" target="_blank" >10.1007/s00216-015-9067-6</a>
Alternative languages
Result language
angličtina
Original language name
Prediction of retention characteristics of heterocyclic compounds
Original language description
The CORAL software was used to build up quantitative structure-property relationships (QSPRs) for the retention characteristics of 93 derivatives of three groups of heterocyclic compounds: 2-phenyl-1,3-benzoxazoles, 4-benzylsulfanylpyridines, and benzoxazines. The QSPRs are one-variable models based on the optimal descriptors calculated from the molecular structure represented by simplified molecular input-line entry systems (SMILES). Each symbol (or two undivided symbols) of SMILES is characterized bycorrelation weight. The optimal descriptor is the sum of the correlation weights. The numerical data on the correlation weights were calculated with the Monte Carlo method by the manner which provides best correlation between endpoint and optimal descriptor for the calibration set. The predictive ability of the model is checked with the validation set (compounds invisible during building up of the model). The approach has been checked with three random splits into the training, calibrati
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Analytical and Bioanalytical Chemistry
ISSN
1618-2642
e-ISSN
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Volume of the periodical
407
Issue of the periodical within the volume
30
Country of publishing house
DE - GERMANY
Number of pages
5
Pages from-to
9185-9189
UT code for WoS article
000365865200022
EID of the result in the Scopus database
2-s2.0-84948095289