QSAR Modeling of Mutagenicity Based on Graphs of Atomic Orbitals
BioChem Press, Andrey Andreevich Toropov, Alla P. Toropova · 2002
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 1s 1 , 2p 2 , 3d 10 , 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.