Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

ABSTRACT

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.

KEYWORDS:

• QSAR
• skin sensitization
• Index of Ideality of Correlation
• Monte Carlo method
• CORAL software

Acknowledgements

The authors are grateful for the contribution of the project LIFE-VERMEER contract (LIFE16 ENV/ES/000167) for financial support.

Disclosure statement

No potential conflict of interest was reported by the authors.

Supplementary material

Supplemental data for this article can be accessed at: https://doi.org/10.1080/1062936X.2019.1615547.

Additional information

Funding

This work was supported by the LIFE-VERMEER contract: [Grant Number LIFE16 ENV/ES/000167].