Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization. Issue 6 (3rd June 2019)

• Record Type: Journal Article
• Authors: Toropov, A.A.; Toropova, A.P.; Selvestrel, G.; Benfenati, E.
• Is Part Of: SAR and QSAR in environmental research. Volume 30:Issue 6(2019)
• Page Start: 447
• Page End: 455
• Publication Date: 2019-06-03
• Subjects: QSAR -- skin sensitization -- Index of Ideality of Correlation -- Monte Carlo method -- CORAL software; Structure-activity relationships (Biochemistry) -- Periodicals; QSAR (Biochemistry) -- Periodicals; 572.4
• DOI: 10.1080/1062936X.2019.1615547
• Languages: English
• ISSNs: 1062-936X

Abstract

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.