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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)

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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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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


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