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

A. A. Toropov, A. P. Toropova, E. Benfenati

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

A quantitative structure-property relationship (QSPR) model for a predicting gas-phase enthalpy of formation have been developed, using as chemical information descriptors based on the simplified molecular input line entry system (SMILES). The model is one-variable equation. The SMILES-based descriptors calculated with correlation weights of SMILES 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 = 0.9943, Q2 = 0.9940, s = 19.9 (kJ/mol), F = 17701 (training set); n = 28, R2 = 0.9908, Q2 = 0.9892, s = 29.4 (kJ/mol), F = 2788 (test set).

Original languageEnglish
Pages (from-to)343-347
Number of pages5
JournalChemical Physics Letters
Volume461
Issue number4-6
DOIs
Publication statusPublished - Aug 20 2008

Fingerprint

Organometallic Compounds
organometallic compounds
entry
Enthalpy
enthalpy
Monte Carlo method
Monte Carlo methods
education
Gases
vapor phases

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors. / Toropov, A. A.; Toropova, A. P.; Benfenati, E.

In: Chemical Physics Letters, Vol. 461, No. 4-6, 20.08.2008, p. 343-347.

Research output: Contribution to journalArticle

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