QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10367482" target="_blank" >RIV/00216208:11310/17:10367482 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00044-017-2013-8" target="_blank" >http://dx.doi.org/10.1007/s00044-017-2013-8</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00044-017-2013-8" target="_blank" >10.1007/s00044-017-2013-8</a>

Jazyk výsledku

angličtina

Název v původním jazyce

QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors

Popis výsledku v původním jazyce

The CORAL software based on the optimal descriptors calculated with simplified molecular input-line entry system was used to build up quantitatively structure-activity relationship for the minimal inhibition concentrations against (i) Mycobacterium tuberculosis H37RV ATCC 27294 and (ii) M. tuberculosis drug resistant clinical isolate. The predictive potential of these models has been checked up with three random splits into the training, calibration, and validation sets. Although all models are quantitative, it has been found that splitting have apparent influence on the statistical quality of these models. Thus, the thesis &quot;QSAR is a random event&quot; is confirmed in this work.

Název v anglickém jazyce

QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors

Popis výsledku anglicky

The CORAL software based on the optimal descriptors calculated with simplified molecular input-line entry system was used to build up quantitatively structure-activity relationship for the minimal inhibition concentrations against (i) Mycobacterium tuberculosis H37RV ATCC 27294 and (ii) M. tuberculosis drug resistant clinical isolate. The predictive potential of these models has been checked up with three random splits into the training, calibration, and validation sets. Although all models are quantitative, it has been found that splitting have apparent influence on the statistical quality of these models. Thus, the thesis &quot;QSAR is a random event&quot; is confirmed in this work.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Medicinal Chemistry Research

ISSN

1054-2523

e-ISSN

—

Svazek periodika

26

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

3203-3208

Kód UT WoS článku

000414767200010

EID výsledku v databázi Scopus

2-s2.0-85027835894