Topological models for the prediction of host: Guest ratio of urea inclusion compounds

Seema Thakral, A. K. Madan

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Correlation between composition (expressed as molal host: guest ratio) of urea inclusion compounds and molecular descriptors was studied. Molecular connectivity index, an adjacency-based topological descriptor, Wiener's index-a distance-based topological descriptor and eccentric connectivity index-an adjacency-cum-distance based topological descriptor were employed for the present investigations. A dataset comprising of 73 aliphatic compounds of diverse nature was selected for the present study. Values of all the three topological indices for all the compounds constituting the dataset were computed using an in-house computer program. All the possible uniparametric and biparametric mathematical models were attempted and internally cross-validated using leave one out (LOO) procedure. Among, the topological models investigated in the present study, uniparametric model based on molecular connectivity index yielded the best statistical parameters.

Original languageEnglish (US)
Pages (from-to)411-417
Number of pages7
JournalJournal of Inclusion Phenomena and Macrocyclic Chemistry
Volume65
Issue number3
DOIs
StatePublished - Nov 2009

Keywords

  • Eccentric connectivity index
  • Molal ratio
  • Molecular connectivity index
  • QSPR
  • Topological descriptors
  • Urea inclusion compounds
  • Wiener index

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