Testing MONN on individual protein-ligand pairs

[dharaniazim]

Hello,

I really enjoyed the paper and am trying to implement this method to score several novel protein-ligand interactions that are not part of the training data. I have trained the model and am now wishing to test MONN on examples with this model, but can't figure out how to do this. Could you please offer guidance on how I could implement MONN to score protein-ligand binding provided I have the appropriate protein and ligand sequences?

Thank you,
Azim

[adityak77]

Hi,

I am also in the same boat, looking to test MONN on protein-ligand binding affinities. Do you have any guidance with regards to the format of the data that should be input into the preprocessing script so that the result could be used in MONN?

Thanks!