The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11110%2F19%3A10396267" target="_blank" >RIV/00216208:11110/19:10396267 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=oSvVbX9cuH" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=oSvVbX9cuH</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.scitotenv.2018.12.439" target="_blank" >10.1016/j.scitotenv.2018.12.439</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

Popis výsledku v původním jazyce

Acetylcholinesterase (AChE) inhibitors, dihydrofolate reductase inhibitors (DHFR), Toxicity in Tetrahymena pyriformis (TP), Acute Toxicity in fathead minnow (TFat), Water solubility (WS), and Acute Aquatic Toxicity in Daphnia magna (DM) are examined as endpoints to establish quantitative structure - property/activity relationships (QSPRs/QSARs). The Index of Ideality of Correlation (IIC) is a measure of predictive potential. The IIC has been studied in a few recent works. The comparison of models for the six endpoints above confirms that the index can be a useful tool for building up and validation of QSPR/QSAR models. All examined endpoints are important froman ecologic point of view. The diversity of examined endpoints confirms that the IIC is real criterion of the predictive potential of a model.

Název v anglickém jazyce

The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

Popis výsledku anglicky

Acetylcholinesterase (AChE) inhibitors, dihydrofolate reductase inhibitors (DHFR), Toxicity in Tetrahymena pyriformis (TP), Acute Toxicity in fathead minnow (TFat), Water solubility (WS), and Acute Aquatic Toxicity in Daphnia magna (DM) are examined as endpoints to establish quantitative structure - property/activity relationships (QSPRs/QSARs). The Index of Ideality of Correlation (IIC) is a measure of predictive potential. The IIC has been studied in a few recent works. The comparison of models for the six endpoints above confirms that the index can be a useful tool for building up and validation of QSPR/QSAR models. All examined endpoints are important froman ecologic point of view. The diversity of examined endpoints confirms that the IIC is real criterion of the predictive potential of a model.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30202 - Endocrinology and metabolism (including diabetes, hormones)

Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Science of the Total Environment

ISSN

0048-9697

e-ISSN

—

Svazek periodika

659

Číslo periodika v rámci svazku

April

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

1387-1394

Kód UT WoS článku

000457293700132

EID výsledku v databázi Scopus

2-s2.0-85059553902