Supplementary Information Readme - Multiscale virtual 
screening optimization for shotgun drug repurposing 
using the CANDO platform

Files:

ovs_pdb_id_vina_bsite_subset_list.txt
ovs_pdb_id_1000+_vina_largebb_subset_list.txt

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These files list the PDB IDs that were constituents of the 
primary subsets of the CANDO platform protein library 
that were docked by the Vina pipeline during this 
investigation.

http://protinfo.compbio.buffalo.edu/cando/results/v1_5/v1-all+paths/

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This directory contains the CANDO V1.5 data.

The PDB IDs in the CANDO V1.5 protein library can be found 
in the interaction matrix: protein_drugs_interact_real.fpt.

The list of compounds can be found in the parent directory, 
in the file: compound_column_cando_id_mapping.tab