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

✍ Scribed by Andrey A. Toropov; Alla P. Toropova; Emilio Benfenati; Alberto Manganaro

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 77 KB
• Volume: 30
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21263

✦ Synopsis

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 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