CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches

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

Research output: Contribution to journalArticle

Abstract

New version of CORAL software is now available on the Internet (http://www.insilico.eu/CORAL/). Previous versions of this software built up a quantitative structure-property/activity relationships (QSPR/QSAR) based on representation of the molecular structure by the simplified molecular input line entry system (SMILES). The present study has shown that the novel 'hybrid' representation of molecular structure by combination of SMILES and the molecular graph can improve the predictive potential of CORAL models. The evaluation of this approach has been performed for a large (n=460) set of heterogeneous organic compounds. The tested endpoint represent rate constants of hydroxyl radical reaction of polybrominated diphenyl ethers and (benzo-)triazoles.

Original languageEnglish
Pages (from-to)65-70
Number of pages6
JournalChemometrics and Intelligent Laboratory Systems
Volume112
DOIs
Publication statusPublished - Mar 15 2012

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Keywords

  • CORAL software
  • QSAR
  • Rate Constants of Hydroxyl Radical Reaction

ASJC Scopus subject areas

  • Analytical Chemistry
  • Computer Science Applications
  • Software
  • Process Chemistry and Technology
  • Spectroscopy

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