ProtLigModel

This is the Code and data used for "Inferring molecular Inhibition potency with AlphaFold predicted structures"

• alphafold_paas.txt contains the hashed bits of each PAAS of the 144 proteins. These were computed at 5 Angstroms and hashed with a 16381 key
• the mol_data folder contains a zipped file will all the molecular interaction data (spKis) for all targets and molecules
• ids_144.txt has the uniprot ids of all the 144 GPCRs used in the study
• the notebook ComparePDBvsAlphaFold.ipynb contains all the relevant code used for comparing the results of Alphafold modeling to actual PDB experimentally determined files - it contains a comprehensive workflow on how the full modeling process took place
• uniprot2chembl.txt has the mappings of Uniprot IDs to ChEMBL IDs in all targets used
• The other different Python files were used to retrieve and process the data form the original sources