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QSPR modeling of enthalpies of formation for organometallic compounds by SMART‐based optimal descriptors
Author(s) -
Toropov Andrey A.,
Toropova Alla P.,
Benfenati Emilio,
Manganaro Alberto
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21263
Subject(s) - quantitative structure–activity relationship , chemistry , molecular descriptor , enthalpy , standard enthalpy change of formation , thermodynamics , standard enthalpy of formation , monte carlo method , computational chemistry , mathematics , stereochemistry , statistics , physics
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, r 2 = 0.9944, s = 19.6 (kJ/mol), F = 18,269 (training set) and n = 28, r 2 = 0.9909, s = 28.8 (kJ/mol), F = 2832 (test set). © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009