Find druggable site amino acid name and number

[eigensciences]

How can we retrieve the amino acids comprising the active site? Is there a method to obtain information on the amino acids in the binding site?

Thank you

[Michael-C-Strobel]

Thank you very much for the question and your interest in using GrASP.

If you're using the production mode for the method, the probabilities (along with the amino acid names and numbers) can be retrieved from the output PDB files. They're output in the test metrics directory for the corresponding model (e.g., ./test_metrics/production/colors/train_full/trained_model_s_train_full_ag_multi_1680643832.8660116/cv_0/epoch_49/).