期刊
TOXICOLOGY MECHANISMS AND METHODS
卷 29, 期 1, 页码 43-52出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/15376516.2018.1506851
关键词
QSAR; anticancer activity; mutagenicity; toxicity of psychotropic drug; index of ideality of correlation; CORAL software
类别
资金
- project LIFE-COMBASE contract [LIFE15 ENV/ES/000416]
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, ) is available on the Internet.
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