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 language | English |
|---|---|
| Pages (from-to) | 65-70 |
| Number of pages | 6 |
| Journal | Chemometrics and Intelligent Laboratory Systems |
| Volume | 112 |
| DOIs | |
| Publication status | Published - Mar 15 2012 |
Fingerprint
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
Cite this
CORAL : Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches. / Toropov, A. A.; Toropova, A. P.; Martyanov, S. E.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J.
In: Chemometrics and Intelligent Laboratory Systems, Vol. 112, 15.03.2012, p. 65-70.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - CORAL
T2 - Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches
AU - Toropov, A. A.
AU - Toropova, A. P.
AU - Martyanov, S. E.
AU - Benfenati, E.
AU - Gini, G.
AU - Leszczynska, D.
AU - Leszczynski, J.
PY - 2012/3/15
Y1 - 2012/3/15
N2 - 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.
AB - 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.
KW - CORAL software
KW - QSAR
KW - Rate Constants of Hydroxyl Radical Reaction
UR - http://www.scopus.com/inward/record.url?scp=84857650063&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84857650063&partnerID=8YFLogxK
U2 - 10.1016/j.chemolab.2011.12.003
DO - 10.1016/j.chemolab.2011.12.003
M3 - Article
AN - SCOPUS:84857650063
VL - 112
SP - 65
EP - 70
JO - Chemometrics and Intelligent Laboratory Systems
JF - Chemometrics and Intelligent Laboratory Systems
SN - 0169-7439
ER -