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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.

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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)]

Compounds: 110 | Models: 1 | Predictions: 2

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

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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


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