QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10292545" target="_blank" >RIV/00216208:11310/15:10292545 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.igi-global.com/chapter/qsprqsar-analyses-by-means-of-the-coral-software/124480" target="_blank" >http://www.igi-global.com/chapter/qsprqsar-analyses-by-means-of-the-coral-software/124480</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.4018/978-1-4666-8136-1.ch015" target="_blank" >10.4018/978-1-4666-8136-1.ch015</a>

Jazyk výsledku

angličtina

Název v původním jazyce

QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives

Popis výsledku v původním jazyce

In this chapter, the methodology of building up quantitative structure-property/activity relationships (QSPRs/QSARs)-by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.

Název v anglickém jazyce

QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives

Popis výsledku anglicky

In this chapter, the methodology of building up quantitative structure-property/activity relationships (QSPRs/QSARs)-by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.

Druh

C - Kapitola v odborné knize

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

ISBN

978-1-4666-8136-1

Počet stran výsledku

27

Strana od-do

562-588

Počet stran knihy

727

Název nakladatele

IGI Global

Místo vydání

Hershey

Kód UT WoS kapitoly

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