Drug Repurposing: Leishmaniasis

Environment:

Use the provided conda environment in each directory when running code.

Tested on Ubuntu 18.04 with Conda.

Steps:

1. Run the Aggregation.ipynb in DeepPurpose/ to generate deepurpose binding scores for proteins and compounds.
2. Run Autodock Vina for all pairs on top proteins in Docking/. Follow instructions in README to setup environment and run docking automatically for the final.csv set of Protein-Compound pairs.
3. Submit top predicted Protein-Compound pairs from Docking/Zindi-Ready-Files.