The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11110%2F22%3A10453925" target="_blank" >RIV/00216208:11110/22:10453925 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DEmweMc4mW" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DEmweMc4mW</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/15376516.2022.2053918" target="_blank" >10.1080/15376516.2022.2053918</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models

Popis výsledku v původním jazyce

Robust quantitative structure-activity relationships (QSARs) for hBACE-1 inhibitors (pIC50) for a large database (n = 1706) are established. New statistical criteria of the predictive potential of models are suggested and tested. These criteria are the index of ideality of correlation (IIC) and the correlation intensity index (CII). The system of self-consistent models is a new approach to validate the predictive potential of QSAR-models. The statistical quality of models obtained using the CORAL software (http://www.insilico.eu/coral) for the validation sets is characterized by the average determination coefficient R2v= 0.923, and RMSE = 0.345. Three new promising molecular structures which can become inhibitors hBACE-1 are suggested.

Název v anglickém jazyce

The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models

Popis výsledku anglicky

Robust quantitative structure-activity relationships (QSARs) for hBACE-1 inhibitors (pIC50) for a large database (n = 1706) are established. New statistical criteria of the predictive potential of models are suggested and tested. These criteria are the index of ideality of correlation (IIC) and the correlation intensity index (CII). The system of self-consistent models is a new approach to validate the predictive potential of QSAR-models. The statistical quality of models obtained using the CORAL software (http://www.insilico.eu/coral) for the validation sets is characterized by the average determination coefficient R2v= 0.923, and RMSE = 0.345. Three new promising molecular structures which can become inhibitors hBACE-1 are suggested.

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

2022

Kód důvěrnosti údajů

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

Název periodika

Toxicology Mechanisms and Methods

ISSN

1537-6516

e-ISSN

1537-6524

Svazek periodika

32

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

549-557

Kód UT WoS článku

000779542400001

EID výsledku v databázi Scopus

2-s2.0-85129148080