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8. Additional steps III) Obtaining additional predictions

Go back to the tab where you have ToxPredict open (if you closed that tab, navigate to and login as user guest/guest). Use the menu on the right to go to BROWSE->Models, and make sure you select all of them, EXCEPT for the "MLR Model for ExpLogKow" and the "OpenTox model created with TUM's J48 model learning web service for Micronucleus Data"! (they take too long for this workshop). Once you have selected the models, go to BROWSE->Datasets.


In the "Datasets:" entry box, you can not only enter a dataset URI, but you can also enter a search URL as described in the previous step. For example, let's use the "safe" compounds according to Cramer rules: copy the URL

to the "Dataset:" field in ToxPredict and click "Enter". Then, click "Run models". How many (and which ones) would you keep for the next stage in your drug design initiative?


You can also take a look at the initial short list of toxic compounds to be eliminated from further studies based on the Verhaar scheme. Use the URL

in ToxPredict and calculate all the models. Would you eliminate all compounds? Or would you keep some despite the prediction obtained with the Verhaar scheme?


Next Step: 9. Additional steps IV) Downloading data from other dataset services in OpenTox

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