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Use ToxCreate to build a (Q)SAR model

Facilitated by Christoph Helma and David Vorgrimmler

Description of Activity:

During the workshop, participants will go through the following steps:


  1. Create a model using the ToxCreate application.
  2. Inspect the model and get validation results
  3. Make a prediction


Datasets: Datasets will be provided to the users. Participants can also try their own datasets with structures in SMILES format. Instructions for creating datasets can be found at



Necessary Software:

Browser with JavaScript activated (necessary) and Java installed (optional).

Handout: Table B - Use ToxCreate to build a (Q)SAR model (pdf)


Complete the evaluation form following this link: Evaluation Form
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