Maximum topological distance-based indices as molecular descriptors for QSPR. 3 - Calculation of the hydrophobicity of polyaromatic hydrocarbons

Matías Tueros, Eduardo A. Castro, Andrey A. Toropov

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Maximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.

Original languageEnglish
Pages (from-to)178-183
Number of pages6
JournalJournal of Molecular Modeling
Volume7
Issue number6
DOIs
Publication statusPublished - 2001

Fingerprint

Physical Chemistry
Physical chemistry
Hydrophobicity
hydrophobicity
Hydrocarbons
Hydrophobic and Hydrophilic Interactions
hydrocarbons
physical chemistry
regression analysis
predictions

Keywords

  • Detour matrix
  • Hydrophobicity
  • Polyaromatic hydrocarbons
  • QSAR/QSPR theory
  • Topological indices

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Biophysics
  • Computer Science Applications
  • Computational Theory and Mathematics

Cite this

Maximum topological distance-based indices as molecular descriptors for QSPR. 3 - Calculation of the hydrophobicity of polyaromatic hydrocarbons. / Tueros, Matías; Castro, Eduardo A.; Toropov, Andrey A.

In: Journal of Molecular Modeling, Vol. 7, No. 6, 2001, p. 178-183.

Research output: Contribution to journalArticle

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