Abstract
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.
Original language | English |
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Pages (from-to) | 177-181 |
Number of pages | 5 |
Journal | Chemometrics and Intelligent Laboratory Systems |
Volume | 110 |
Issue number | 1 |
DOIs | |
Publication status | Published - Jan 15 2012 |
Keywords
- CORAL software
- Molecular graph
- QSAR
- SMILES
- Toxicity to Daphnia magna
ASJC Scopus subject areas
- Analytical Chemistry
- Computer Science Applications
- Software
- Process Chemistry and Technology
- Spectroscopy