1.
Mol Inform
; 32(2): 145-54, 2013 Feb.
Artículo
en Inglés
| MEDLINE
| ID: mdl-27481276
RESUMEN
The CORAL software (http://www.insilico.eu/coral/) has been evaluated for application in QSAR modeling of the bioconcentration factor in fish (logBCF). The data used include 237 organic substances (industrial pollutants). Six random splits of the data into sub-training (30-50 %), calibration (20-30 %), test (13-30 %), and validation sets (7-25 %) have been carried out. The following numbers display the average statistical characteristics of the models for the external validation set: correlation coefficient r(2) =0.880±0.017 and standard error of estimation s=0.559±0.131. The best models were obtained with a combined representation of the molecular structure by SMILES together with hydrogen suppressed graph.