CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

A. P. Toropova, A. A. Toropov, S. E. Martyanov, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)177-181
Number of pages5
JournalChemometrics and Intelligent Laboratory Systems
Volume110
Issue number1
DOIs
Publication statusPublished - 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

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