Model Optimization and Selection

[Gsiberger]

Hi guys,
the Model Optimization and Selection Workflow works good, thanks for that :-).
My question is how do I get the chemical structures out of the numbers of the confusion matrix.
Well I mean, if there are 5 true positives, how can I display the structure of these five true positives?

Thanks a lot for your help.
All the best,
Pascal

[ScottF]

Hi @Gsiberger -

I think your question has already been answered by Daria here:

Model Optimization and Selection

This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the choice of features and one hyperparameter per method are being optimized. The dataset represents a subset of 844 compounds evaluated for activity against CDPK1. More information on the set is available https://www.ebi.ac.uk/chemblntd/#tcams_dataset. See Set 19. This is a companion discussion topic for the original entry at https://kni.me/w/-ATVMu9EmIURm8kr

But let us know if not.