Prediction of retention characteristics of heterocyclic compounds

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11160/15:10314844

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Prediction of retention characteristics of heterocyclic compounds

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Prediction of retention characteristics of heterocyclic compounds

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Analytical and Bioanalytical Chemistry

ISSN

1618-2642

e-ISSN

—

Svazek periodika

407

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

5

Strana od-do

9185-9189

Kód UT WoS článku

000365865200022

EID výsledku v databázi Scopus

2-s2.0-84948095289