PHEROH Supplementary Data

This repository contains predictions from the PHEROH model on the LIT-PCBA dataset. There are 5 main types of files in the repository, following a similar naming structure {target}_phc4_alignment_results.csv - contains the scores for ligands aligned against the associated target. {target}_phc4_alignment_results.sdf - contains an SDF file with poses of ligands aligned against the associated target. {target}_phc4_field.json - contains the pharmacophore predictions made by the pharmacophore generator model of the protein pocket for "target". These files are large, as they include a dense grid of per channel / pharmacophore type predicted probabilities. {target}_{PDB_ID}_phc4.json - contains the discrete pharmacophore map (set of points) derived from the predicted field. The conformations in the results SDF files are aligned to these maps. {target}_protein.pdb - The PDB file of each LIT-PCBA target used for benchmarking.