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

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 1s(1), 2p(2), 3d(10)) 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. (C) 2001 Elsevier Science B.V. All rights reserved.