QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives
Original language description
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.
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
ISBN
978-1-4666-8136-1
Number of pages of the result
27
Pages from-to
562-588
Number of pages of the book
727
Publisher name
IGI Global
Place of publication
Hershey
UT code for WoS chapter
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