CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11110%2F17%3A10364181" target="_blank" >RIV/00216208:11110/17:10364181 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00064165:_____/17:10364181

Výsledek na webu

<a href="http://dx.doi.org/10.2174/1389200218666170301105916" target="_blank" >http://dx.doi.org/10.2174/1389200218666170301105916</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2174/1389200218666170301105916" target="_blank" >10.2174/1389200218666170301105916</a>

Jazyk výsledku

angličtina

Název v původním jazyce

CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors

Popis výsledku v původním jazyce

Backgrounds: The CORAL software has been developed as a tool to build up quantitative structureactivity relationships (QSAR) for various endpoints. Objective: The task of the present work was to estimate and to compare QSAR models for biochemical activity of various therapeutic agents, which are built up by the CORAL software. Method: The Monte Carlo technique gives possibility to build up predictive model of an endpoint by means of selection of so-called correlation weights of various molecular features extracted from simplified molecular input-line entry system (SMILES). Descriptors calculated with these weights are basis for building up correlations &quot;structure-endpoint&quot;. Results: Optimal descriptors, which are aimed to predict values of endpoints with apparent influence upon metabolism are crytically compared in aspect of their robustness and heuristic potential. Arguments which are confirming the necessity of reformulation of basics of QSARs are listed: (i) each QSAR model is stochastic experiment. The result of this experiment is defined by distribution into the training set and validation set; (ii) predictive potential of a model should be checked up with a group of different splits; and (iii) only model stochastically stable for a group of splits can be estimated as a reliable tool for the prediction. Examples of the improvement of the models previously suggested are demonstrated. Conclusion: The current version of the CORAL software remains a convenient tool to build up predictive models. The Monte Carlo technique involved for the software confirms the principle &quot;QSAR is a random event&quot; is important paradigm for the QSPR/QSAR analyses.

Název v anglickém jazyce

CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors

Popis výsledku anglicky

Backgrounds: The CORAL software has been developed as a tool to build up quantitative structureactivity relationships (QSAR) for various endpoints. Objective: The task of the present work was to estimate and to compare QSAR models for biochemical activity of various therapeutic agents, which are built up by the CORAL software. Method: The Monte Carlo technique gives possibility to build up predictive model of an endpoint by means of selection of so-called correlation weights of various molecular features extracted from simplified molecular input-line entry system (SMILES). Descriptors calculated with these weights are basis for building up correlations &quot;structure-endpoint&quot;. Results: Optimal descriptors, which are aimed to predict values of endpoints with apparent influence upon metabolism are crytically compared in aspect of their robustness and heuristic potential. Arguments which are confirming the necessity of reformulation of basics of QSARs are listed: (i) each QSAR model is stochastic experiment. The result of this experiment is defined by distribution into the training set and validation set; (ii) predictive potential of a model should be checked up with a group of different splits; and (iii) only model stochastically stable for a group of splits can be estimated as a reliable tool for the prediction. Examples of the improvement of the models previously suggested are demonstrated. Conclusion: The current version of the CORAL software remains a convenient tool to build up predictive models. The Monte Carlo technique involved for the software confirms the principle &quot;QSAR is a random event&quot; is important paradigm for the QSPR/QSAR analyses.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Current Drug Metabolism

ISSN

1389-2002

e-ISSN

—

Svazek periodika

18

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

AE - Spojené arabské emiráty

Počet stran výsledku

11

Strana od-do

500-510

Kód UT WoS článku

000406190300003

EID výsledku v databázi Scopus

2-s2.0-85027866034