QSAR models of quail dietary toxicity based on the graph of atomic orbitals.
Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s(1), 2p(2) and 3d(10)) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.
Toropov
Andrey A
AA
Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Via Eritrea 62, 20157 Milan, Italy. aatoropov@yahoo.com
Benfenati
Emilio
E
D000818:Animals; D008962:Models, Theoretical; D009010:Monte Carlo Method; D010575:Pesticides / Q000737:chemistry / Q000633:toxicity; D011784:Quail; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests
D010575:Pesticides