Abstract
A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organo- metallic compounds. Statistical characteristics of the model are the following: n = 104, r2= 0.9944, s = 19.6 (kJ/ mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set).
| Original language | English |
|---|---|
| Pages (from-to) | 2576-2582 |
| Number of pages | 7 |
| Journal | Journal of Computational Chemistry |
| Volume | 30 |
| Issue number | 15 |
| DOIs | |
| Publication status | Published - Nov 30 2009 |
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Keywords
- Enthalpy of formation
- Organometallic compound
- QSPR
- SMART
- SMILES
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
Cite this
Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, E.; Manganaro, A.
In: Journal of Computational Chemistry, Vol. 30, No. 15, 30.11.2009, p. 2576-2582.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Benfenati, E.
AU - Manganaro, A.
PY - 2009/11/30
Y1 - 2009/11/30
N2 - A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organo- metallic compounds. Statistical characteristics of the model are the following: n = 104, r2= 0.9944, s = 19.6 (kJ/ mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set).
AB - A quantitative structure-property relationship (QSPR) model for the prediction of gas-phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one-variable equation. The SMART-based descriptors are calculated with correlation weights of SMART attributes which are obtained by the Monte Carlo method. The model addressed organo- metallic compounds. Statistical characteristics of the model are the following: n = 104, r2= 0.9944, s = 19.6 (kJ/ mol), F = 18,269 (training set) and n = 28, r2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set).
KW - Enthalpy of formation
KW - Organometallic compound
KW - QSPR
KW - SMART
KW - SMILES
UR - http://www.scopus.com/inward/record.url?scp=70350011886&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=70350011886&partnerID=8YFLogxK
U2 - 10.1002/jcc.21263
DO - 10.1002/jcc.21263
M3 - Article
VL - 30
SP - 2576
EP - 2582
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 15
ER -