Drug discovery workflow

Hi there, I have been working on drug discovery workflow and have executed it till workflow 7. My concern is, what next after this?

Hi @teevino,

just to be clear: You are talking about this workflow, right?

TeachOpenCADD Workflow 7: Ligand-based screening: Machine learning

So, at the end of this workflow you are asked to evaluate the ROC curves and identify the best model. In case, you are not familiar with ROC curves, you can have a look at this video:

I hopfe that answers your question.

Kind regards,


@janina Thank you for your reply.
When I try to check the performance of models using ROC curve, nothing happens.
So how can I check the performance?

Thank you

Hallo @teevino,

what do you mean by “nothing happens”? Is the node not executing or are you not seeing the plot?
In your drug discovery workflow you simply right-click on the component and select “Interactive View: Evaluate model”. Then, the ROC curve and the confusion matrix should be shown in a new window.

Kind regards,

1 Like

Hello @janina,
Hope you are doing well.
can I know this drug discovery 8+1 workflow is used for de novo drug design?
If so, how the molecules in dataset are selected?
Thank you

Best Regards,
Sadam Hussain