Toropov Andrey A, Benfenati Emilio
Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Via Eritrea 62, 20157 Milan, Italy.
Bioorg Med Chem Lett. 2006 Apr 1;16(7):1941-3. doi: 10.1016/j.bmcl.2005.12.085. Epub 2006 Jan 25.
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.
原子轨道图（GAOs）已被用于表示分子结构。我们描述了将标记的氢填充图（LHFGs）转换为GAOs的规则。GAO是在定量结构-性质关系/定量结构-活性关系（QSPR/QSAR）分析中考虑原子结构（即原子轨道，如1s(1)、2p(2)和3d(10)）的一种可能方式。通过对LHFGs和GAOs的局部不变量的相关权重进行优化（OCWLI），得到了一种鹌鹑膳食毒性建模方法。基于GAO的OCWLI的模型的统计特征优于基于LHFGs的OCWLI的模型。
