Journal
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Volume 30, Issue 6, Pages 447-455Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2019.1615547
Keywords
QSAR; skin sensitization; Index of Ideality of Correlation; Monte Carlo method; CORAL software
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Funding
- LIFE-VERMEER contract [LIFE16 ENV/ES/000167]
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The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure-property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has been applied to develop QSAR models for skin sensitization achieving good predictive potential. The 'ideal correlation' is based on elementary fragments of simplified molecular input-line entry system (SMILES) and on the taking into account of the total numbers of nitrogen, oxygen, sulphur and phosphorus in the molecule.
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