Tox Alert Skin Sensitization example workflow

This workflow demonstrates the use of the Tox Alert Skin Sensitization component.
Here we use it to flag the molecules that have been used as training and validation data set in the original paper from 2008 (1). As the underlying SMARTS encoding the potential reaction sites had been revised in July 2022, we compare the results based on the new SMARTS and the SMARTS from the original paper. As we are mostly interested in the molecules that are now classified differently in comparison to the original paper, the interactive view of the component depicts only these. Molecules whose flag in in accordance with the paper can be accessed via the upper ports of the respective Rule-based Row Splitter.

External resources

• Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach