Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943.

QDB archive DOI: 10.15152/QDB.198 DOWNLOAD

QsarDB content

Regression model (regression)

Name	Type	n	R2	σ
Training set	training	91	0.782	0.346
Validation set	external validation	19	0.653	0.468

When using this QDB archive, please cite (see details) it together with the original article:

Piir, G. Data for: QSAR models of quail dietary toxicity based on the graph of atomic orbitals. QsarDB repository, QDB.198. 2017. https://doi.org/10.15152/QDB.198
Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943. https://doi.org/10.1016/j.bmcl.2005.12.085

Title:	Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943.
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 1s1, 2p2 and 3d10) 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.
URI:	http://hdl.handle.net/10967/198 http://dx.doi.org/10.15152/QDB.198
Date:	2017-05-16