Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

Germán Krenkel, Eduarde A. Castro, Andrey A. Toropov

Research output: Contribution to journalArticle

Abstract

We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have used the presence of different chemical elements (i.e. C, H, and O) and the existence of different vertex degree values (i.e. 1, 2, 3 and 4). The inherent flexibility of the chosen molecular descriptor seems to be rather suitable to obtain satisfactory enough predictions of the property under study. Comparison with other similar approximation reveals a very good behavior of the present method. The use of higher order polynomials do not seem to be necessary to improve results regarding the simple linear fitting equations. Some possible future extensions are pointed out in order to achieve a more definitive conclusion about this approximation.

Original languageEnglish
Pages (from-to)57-65
Number of pages9
JournalInternational Journal of Molecular Sciences
Volume2
Issue number2
Publication statusPublished - 2001

Keywords

  • Alkyl alcohols
  • Boiling points
  • Correlation weights
  • Flexible descriptors
  • Local graph invariants

ASJC Scopus subject areas

  • Chemistry(all)
  • Molecular Biology

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