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| Format: | Recurso digital |
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Zenodo
2024
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| Accès en ligne: | https://doi.org/10.5281/zenodo.15571599 |
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| _version_ | 1866902065170612224 |
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| author | Smith, Zachary Strobel, Michael Vani, Bodhi Tiwary, Pratyush |
| author_facet | Smith, Zachary Strobel, Michael Vani, Bodhi Tiwary, Pratyush |
| contents | <p>The modified version of the sc-PDB dataset that was used for GrASP training. See the original <a href="http://bioinfo-pharma.u-strasbg.fr/scPDB/">sc-PDB database</a> for raw input structures.</p> <ol> <li><strong>ready_to_parse_mol2.zip</strong>: Protein and ligand structures after our additional processing was applied.</li> <li><strong>processed.zip</strong>: Processed protein graphs used as graph neural network inputs.</li> <li><strong>no_ligands.txt</strong>: List of systems that did not have any bound ligands according to the geometric criteria from P2Rank.</li> <li><strong>scPDB_uniprot.pkl</strong>: Pickle containing UniProt ID(s) for each receptor, used to define train/test splits.</li> </ol> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15571599 |
| institution | Zenodo |
| language | |
| publishDate | 2024 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Graph Attention Site Prediction (GrASP) sc-PDB Dataset Smith, Zachary Strobel, Michael Vani, Bodhi Tiwary, Pratyush <p>The modified version of the sc-PDB dataset that was used for GrASP training. See the original <a href="http://bioinfo-pharma.u-strasbg.fr/scPDB/">sc-PDB database</a> for raw input structures.</p> <ol> <li><strong>ready_to_parse_mol2.zip</strong>: Protein and ligand structures after our additional processing was applied.</li> <li><strong>processed.zip</strong>: Processed protein graphs used as graph neural network inputs.</li> <li><strong>no_ligands.txt</strong>: List of systems that did not have any bound ligands according to the geometric criteria from P2Rank.</li> <li><strong>scPDB_uniprot.pkl</strong>: Pickle containing UniProt ID(s) for each receptor, used to define train/test splits.</li> </ol> |
| title | Graph Attention Site Prediction (GrASP) sc-PDB Dataset |
| url | https://doi.org/10.5281/zenodo.15571599 |