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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. March 2002, Volume 1, Number 3, 108-114 |
QSAR Modeling of Mutagenicity Based on Graphs of Atomic Orbitals
Andrey A. Toropov and Alla P. Toropova
Internet Electron. J. Mol. Des. 2002, 1, 108-114
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Abstract:
The graph of atomic orbitals (GAO) has been used to represent
molecular structures. Rules by which the Labeled Hydrogen
Filled Graphs (LHFG) were converted into the GAO are
described. The GAO is an attempt at taking into account the
structures of atoms (i.e., atomic orbitals such as
1s1, 2p2, 3d10,
etc) for QSPR/QSAR studies. Optimization of correlation
weights of local graph invariants (OCWLI) of the LHFG and the
GAO have been used to model mutagenicity. As local graph
invariants we have used the presence of different kinds of
chemical elements and the presence of different values of the
vertex degrees in the LHFG. In the case of the GAO as local
invariants the presence of different kinds of the atomic orbitals
and the presence of different values of the vertex degrees in the
GAO have been used. Statistical characteristics of such models
based on the OCWLI of GAO are better than those based on the
OCWLI of the LHFG.
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