Published March 7, 2024
| Version v1
Dataset
Open
Graph Attention Site Prediction (GrASP) COACH420 Dataset
Authors/Creators
-
1.
University of Maryland
Description
The modified version of the COACH420 dataset that was used for GrASP evaluation.
- unprocessed_pdb.zip: PDB structures from the original COACH420 dataset.
- ready_to_parse_mol2.zip: Protein and ligand structures after our additional processing was applied.
- raw.zip: NumPy arrays of the features used to construct PyTorch Geometric graphs.
- processed.zip: Processed protein graphs used as graph neural network inputs.
- mol2.zip: Protein with hydrogens removed and atoms renumbered accordingly. Indices match the node feature order in the NumPy and PyTorch files.
- coach420(mlig)_uniprot.pkl: Pickle containing UniProt ID for each receptor, used to define train/test splits.
Files
ready_to_parse_mol2.zip
Files
(762.9 MB)
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Additional details
Related works
- Is supplement to
- Publication: https://pubs.acs.org/doi/10.1021/acs.jcim.3c01698 (URL)
Software
- Repository URL
- https://github.com/tiwarylab/GrASP
- Programming language
- Python