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Downloads
A small validation set for the acute toxicity prediction can be found here. The set consist of diverse compounds from different toxicity classes, showing a similar distribution to the dataset used for prediction.Download subset of external validation set as SDfile
Download an example KNIME workflow we used in the Tox21 prediction challenge:
Download KNIME workflow for Tox21
Links
Structural Bioinformatics Group
GHS toxicity classes
Animal ethics: 3R
Toxicity prediction methods
TOPKAT® Toxicity predictionT.E.S.T.
admetSAR - 2.0
Toxicity and ADMET databases
ToxRefDBHazardous Substances Data Bank (HSDB)
Distributed Structure-Searchable Toxicity (DSSTox) Database
Software
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OpenBabel |
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MyChem |
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ChemAxon |
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RDKit |
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scikit-learn |