Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization.
SAR QSAR Environ Res
; 30(6): 447-455, 2019 Jun.
Article
en En
| MEDLINE
| ID: mdl-31124730
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.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Piel
/
Dermatitis Alérgica por Contacto
/
Relación Estructura-Actividad Cuantitativa
Tipo de estudio:
Health_economic_evaluation
/
Prognostic_studies
Límite:
Humans
Idioma:
En
Año:
2019
Tipo del documento:
Article