Aa. Toropov et Ap. Toropova, Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants, J MOL ST-TH, 538, 2001, pp. 287-293
Graphs of atomic orbitals (GAOs) have been used to represent molecular stru
ctures. Rules by which the labeled hydrogen-filled graphs (LHFGs) were conv
erted into the GAOs are described. The GAO is an attempt at taking into acc
ount the structures of atoms (i.e, atomic orbitals, such as 1s(1), 2p(2), 3
d(10)) for QSPR/QSAR analyses. As a method of mutagenicity modeling, optimi
zation 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. (C
) 2001 Elsevier Science B.V. All rights reserved.