Supplementary Files for Structure-augmented MLDE for GB1 This GitHub contains the following:

• S2. Scripts for all Sequence Feature Selection performed on Terra AnVIL.
  • Written by Joshua Charles Jones.
• S3. Scripts for running and submitting RMSD calculations on LSU HPC.
  • Written by Jason Li, LSU HPC.
• S4. Scripts for submitting and running Rosetta FlexPepDock on LSU HPC.
  • Written by Jason Li, LSU HPC and Peter Vallet, LSU Regenerative Engineering Laboratory.
• The MLDE Classification Model Used in our saMLDE approach.

We have also used Zenodo to assign a DOI to the repository: 10.5281/zenodo.10728846:

• S1. Zero-Shot Predictor Outputs
• S2. Sequence Feature Selection - Libraries
• S5. FlexPepDock Output Data with Analysis
• S6. Modified PDB:1FCC for FlexPepDock Simulation
• S7. List of 200 Variants Used in Screening
• S8. All MLDE Associated Files