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.

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

Property pLC50: Quail dietary toxicity as log(1/LC50) [-log(mmol/L)]

110 Compounds

Eq.3: Model for pesticides

Regression model (regression)

Open in:QDB Explorer QDB Predictor

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

Citing

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

Metadata

Show simple item record

dc.date.accessioned	2017-05-16T13:09:45Z
dc.date.available	2017-05-16T13:09:45Z
dc.date.issued	2017-05-16
dc.identifier.uri	http://hdl.handle.net/10967/198
dc.identifier.uri	http://dx.doi.org/10.15152/QDB.198
dc.description.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.
dc.publisher	Geven Piir
dc.rights	Attribution 4.0 International	*
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	*
dc.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.
qdb.property.endpoint	3. Ecotoxic effects 3.12. Toxicity to birds	en_US
qdb.property.species	Colinus virginianus	en_US
bibtex.entry	article	en_US
bibtex.entry.author	Toropov, A. A.
bibtex.entry.author	Benfenati, E.
bibtex.entry.doi	10.1016/j.bmcl.2005.12.085	en_US
bibtex.entry.journal	Bioorg. Med. Chem. Lett.	en_US
bibtex.entry.month	Apr
bibtex.entry.number	7	en_US
bibtex.entry.pages	1941–1943	en_US
bibtex.entry.title	QSAR models of quail dietary toxicity based on the graph of atomic orbitals	en_US
bibtex.entry.volume	16	en_US
bibtex.entry.year	2006
qdb.model.type	Regression model (regression)	en_US