title: QSAR models of quail dietary toxicity based on the graph of atomic orbitals.
abstract: 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.
authors.affiliation: Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Via Eritrea 62, 20157 Milan, Italy. aatoropov@yahoo.com
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
mesh_terms: 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
chemical_list: D010575:Pesticides