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

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

Eq.3: Model for pesticides

Regression model (regression)

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NameTypen

R2

σ

Training settraining910.7820.346
Validation setexternal validation190.6530.468

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dc.date.accessioned2017-05-16T13:09:45Z
dc.date.available2017-05-16T13:09:45Z
dc.date.issued2017-05-16
dc.identifier.urihttp://hdl.handle.net/10967/198
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.198
dc.description.abstractGraphs 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.publisherGeven Piir
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleToropov, 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.endpoint3. Ecotoxic effects 3.12. Toxicity to birdsen_US
qdb.property.speciesColinus virginianusen_US
bibtex.entryarticleen_US
bibtex.entry.authorToropov, A. A.
bibtex.entry.authorBenfenati, E.
bibtex.entry.doi10.1016/j.bmcl.2005.12.085en_US
bibtex.entry.journalBioorg. Med. Chem. Lett.en_US
bibtex.entry.monthApr
bibtex.entry.number7en_US
bibtex.entry.pages1941–1943en_US
bibtex.entry.titleQSAR models of quail dietary toxicity based on the graph of atomic orbitalsen_US
bibtex.entry.volume16en_US
bibtex.entry.year2006
qdb.model.typeRegression model (regression)en_US


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