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

摘要

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 velence 460) set of heterogeneous organic compounds. The tested endpoint represent rate constants of hydroxyl radical reaction of polybrominated diphenyl ethers and (benzo-)triazoles.