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

Result code in 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>

Alternative codes found

RIV/00064165:_____/17:10364181

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

30104 - Pharmacology and pharmacy

Project

—

Continuities

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Publication year

2017

Confidentiality

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

Name of the periodical

Current Drug Metabolism

ISSN

1389-2002

e-ISSN

—

Volume of the periodical

18

Issue of the periodical within the volume

6

Country of publishing house

AE - UNITED ARAB EMIRATES

Number of pages

11

Pages from-to

500-510

UT code for WoS article

000406190300003

EID of the result in the Scopus database

2-s2.0-85027866034