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.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Toropov AA,Toropova AP,Selvestrel G,Benfenati Edoi
10.1080/1062936X.2019.1615547subject
Has Abstractpub_date
2019-06-01 00:00:00pages
447-455issue
6eissn
1062-936Xissn
1029-046Xjournal_volume
30pub_type
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