Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants

A. A. Toropov, A. P. Toropova

Research output: Contribution to journalArticlepeer-review

Abstract

Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. Rules by which the labeled hydrogen-filled graphs (LHFGs) were converted into the GAOs are described. The GAO is an attempt at taking into account the structures of atoms (i.e. atomic orbitals, such as 1s1, 2p2, 3d10) for QSPR/QSAR analyses. As a method of mutagenicity modeling, optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs has been used. Statistical characteristics of such models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.

Original languageEnglish
Pages (from-to)287-293
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume538
DOIs
Publication statusPublished - Mar 30 2001

Keywords

  • Correlation weighting
  • Graph of atomic orbitals
  • Mutagenicity
  • Quantitative structure-activity relationships

ASJC Scopus subject areas

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

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