QSPR modeling of enthalpies of formation for organometallic compounds by SMART‐based optimal descriptors
Andrey A. ToropovInstitute of Geology and Geophysics, Laboratory of Physicochemical Methods of Analysis, Khodzhibaev Street 49, 100041 Tashkent, Uzbekistan. [email protected]Alla P. ToropovaInstitute of Geology and Geophysics, Laboratory of Physicochemical Methods of Analysis, Khodzhibaev Street 49, 100041 Tashkent, UzbekistanEmilio BenfenatiIstituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, 20156, Via La Masa 19, Milano, ItalyAlberto ManganaroIstituto di Ricerche Farmacologiche Mario Negri, Laboratory of Environmental Chemistry and Toxicology, 20156, Via La Masa 19, Milano, Italy
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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 organometallic 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).
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