Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

Andrey A. Toropov; Alla P. Toropova; E. Benfenati; A. Manganaro

doi:10.1002/jcc.21263

Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

Andrey A. Toropov, Alla P. Toropova, E. Benfenati, A. Manganaro

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

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	https://doi.org/10.1002/jcc.21263
Publication status	Published - Nov 30 2009

Keywords

Enthalpy of formation
Organometallic compound
QSPR
SMART
SMILES

ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

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title = "Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors",

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).",

keywords = "Enthalpy of formation, Organometallic compound, QSPR, SMART, SMILES",

author = "Toropov, {Andrey A.} and Toropova, {Alla P.} and E. Benfenati and A. Manganaro",

year = "2009",

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AU - Toropov, Andrey A.

AU - Toropova, Alla P.

AU - Benfenati, E.

AU - Manganaro, A.

PY - 2009/11/30

Y1 - 2009/11/30

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