CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna
Convenient to apply and available on the Internet. CORAL software (http://www.insilico.eu/CORAL) has been used to build up quantitative structure-activity relationships (QSAR) for prediction of toxicity to Daphnia magna. The QSARs developed in this study are one-variable models based on the optimal descriptors calculated with the Monte Carlo method. The toxicity has been modeled with the following representations of the molecular structure: (i) by hydrogen-suppressed graph (HSG); (ii) by simplified molecular input line entry system (SMILES); and (iii) by hybrid representation, i.e. the HSG together with SMILES. Four random splits into the sub-training, calibration, and test sets were examined. The hybrid version of the representation of the molecular structure provided the best accuracy of the prediction for the considered endpoint. (C) 2011 Elsevier B.V. All rights reserved.
qsar coral software toxicity to daphnia magna smiles molecular graph