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

doi:10.1016/j.chemolab.2011.12.003

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

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article

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	https://doi.org/10.1016/j.chemolab.2011.12.003
Publication status	Published - 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

Cite this

Toropov, A. A., Toropova, A. P., Martyanov, S. E., Benfenati, E., Gini, G., Leszczynska, D., & Leszczynski, J. (2012). CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches. Chemometrics and Intelligent Laboratory Systems, 112, 65-70. https://doi.org/10.1016/j.chemolab.2011.12.003

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

Toropov, AA, Toropova, AP, Martyanov, SE, Benfenati, E, Gini, G, Leszczynska, D & Leszczynski, J 2012, 'CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches', Chemometrics and Intelligent Laboratory Systems, vol. 112, pp. 65-70. https://doi.org/10.1016/j.chemolab.2011.12.003

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AU - Martyanov, S. E.

AU - Benfenati, E.

AU - Gini, G.

AU - Leszczynska, D.

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Access to Document

10.1016/j.chemolab.2011.12.003