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Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints.
- Source :
-
Toxicology mechanisms and methods [Toxicol Mech Methods] 2019 Jan; Vol. 29 (1), pp. 43-52. Date of Electronic Publication: 2018 Oct 03. - Publication Year :
- 2019
-
Abstract
- The CORAL software is a tool to build up quantitative structure-property/activity relationships (QSPRs/QSARs). The project of updated version of the CORAL software is discussed in terms of practical applications for building up various models. The updating is the possibility to improve the predictive potential of models using the so-called Index of Ideality of Correlation (IIC) as a criterion of the predictive potential for QSPR/QSAR models. Efficacy of the IIC is examined with three examples of building up QSARs: (i) models for anticancer activity; (ii) models for mutagenicity; and (iii) models for toxicity of psychotropic drugs. The validation of these models has been carried out with several splits into the training, invisible training, calibration, and validation sets. The ability of IIC to be an indicator of predictive potential of QSAR models is confirmed. The updated version of the CORAL software (CORALSEA-2017, http://www.insilico.eu/coral ) is available on the Internet.
- Subjects :
- Antineoplastic Agents chemistry
Antineoplastic Agents pharmacology
Calibration
Endpoint Determination
Humans
Monte Carlo Method
Mutagens chemistry
Mutagens toxicity
Predictive Value of Tests
Psychotropic Drugs chemistry
Psychotropic Drugs toxicity
Models, Theoretical
Quantitative Structure-Activity Relationship
Research Design
Software
Subjects
Details
- Language :
- English
- ISSN :
- 1537-6524
- Volume :
- 29
- Issue :
- 1
- Database :
- MEDLINE
- Journal :
- Toxicology mechanisms and methods
- Publication Type :
- Academic Journal
- Accession number :
- 30064284
- Full Text :
- https://doi.org/10.1080/15376516.2018.1506851