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ToxPredict Exercise 1

Search for a structure by chemical name, run models and obtain predictions, explore toxicity data for the selected compound, and browse a dataset with toxicity data.

1. Define the Structure

In your browser, navigate to Select "Search Structure" in the menu on the right. In the query box, enter "biphenyl" and press the "Search" button.


ToxPredict 1_1 Search

2. View the Results and Run Models

The available models are listed under the “Predictions” tab. Click on the “Calculate” link next to each model to obtain predictions. The chemical structure and the prediction results can be downloaded via the "Download" link beneath the 2D-picture of the chemical.


ToxPredict 1_2 SearchResults


The toxicity data for the selected compound could be accessed at the “Datasets” tab. The top level categories shows the endpoint name and the number of datasets (in brackets) containing toxicity information for the selected compounds.


ToxPredict 1_3 Datasets


Pressing the “Show” link next to the endpoint name list the available datasets.

4. Browse Toxicity Data for the Selected Compound

The “Show” link next to the dataset title displays the content for the selected compound (example shown below for the Benchmark Data Set for in Silico Prediction of Ames Mutagenicity).


ToxPredict 1_4 Dataset Content


To browse the entire dataset, use the "Browse dataset" link. Note that this will bring you to another page, but you can get back to the current page using the browser's "Back" button, or via ToxPredict's "View Results" menu on the right. 

5. Browse a Toxicity Dataset

For now, click  the “Browse dataset” link next to the ISSCAN dataset. This will show the “Datasets” page.


ToxPredict 1_4a ISSCAN dataset


This will show the "Datasets" page of the ISSCAN dataset.


ToxPredict 1_5 Browse Dataset

Move on to Exercise 2 here.


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