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Kaiser, K.L.; Niculescu, S.P.; Schultz, T.W. Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors. SAR QSAR Environ. Res. 2002, 13, 1, 57–67.

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Kaiser, K.L.; Niculescu, S.P.; Schultz, T.W. Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors. SAR QSAR Environ. Res. 2002, 13, 1, 57–67.

QDB archive DOI: 10.15152/QDB.64   DOWNLOAD

QsarDB content

Property pIGC50: 48-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

Compounds: 80 | Models: 0 | Predictions: 0

Property pIGC50_est: 48-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

Compounds: 4 | Models: 0 | Predictions: 0

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dc.date.accessioned 2012-05-23T16:01:55Z
dc.date.available 2012-05-23T16:01:55Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/64
dc.identifier.uri http://dx.doi.org/10.15152/QDB.64
dc.description.abstract We present the results of an investigation into the use of a probabilistic neural network (PNN) based methodology to model the 48-60-h ICG50 (inhibitory concentration for population growth) sublethal toxicity to the ciliate Tetrahymena pyriformis. The information fed into the neural network is solely based on simple molecular descriptors as can be derived from the chemical structure. In contrast to most other toxicological models, the octanol/water partition coefficient is not used as an input parameter and no rules of thumb, or other substance selection-criteria, are involved. The model was trained on a 1,000 substances data set and validated using an 84 substances external test set. The associated analysis of errors confirms the excellent recognitive and predictive capabilities of the model.
dc.publisher Villu Ruusmann
dc.title Kaiser, K.L.; Niculescu, S.P.; Schultz, T.W. Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors. SAR QSAR Environ. Res. 2002, 13, 1, 57–67.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
bibtex.entry article
bibtex.entry.author Kaiser, K. L.
bibtex.entry.author Niculescu, S. P.
bibtex.entry.author Schultz, T. W.
bibtex.entry.doi 10.1080/10629360290002217
bibtex.entry.journal SAR QSAR Environ. Res.
bibtex.entry.number 1
bibtex.entry.pages 57–67
bibtex.entry.title Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors
bibtex.entry.volume 13
bibtex.entry.year 2002


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