QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes

A. A. Toropov, E. Benfenati

Research output: Contribution to journalArticle

Abstract

The nearest neighbouring code (NNC) is a local graph invariant. The NNC of a given vertex of the labelled hydrogen-filled graph is a function of the atom composition of vertex neighbours. We evaluated the suitability of this approach in quantitative structure-activity relationship models studying aldehyde toxicity towards fish, using aliphatic (saturated and non) as well as aromatic compounds. By optimisation of correlation weights of different atoms and different values of the NNCs, one-variable models of aldehyde toxicity have been obtained. The statistical characteristics of the model are the following: n=25, r=0.853, s=0.515, F=61 (training set) and n=26, r=0.802, s=0.421, F=43 (test set).

Original languageEnglish
Pages (from-to)165-169
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume676
Issue number1-3
DOIs
Publication statusPublished - May 14 2004

Keywords

  • Aldehyde toxicity
  • Nearest neighbouring codes
  • Optimisation of correlation weights of local graph invariants
  • Quantitative structure-activity relationship

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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