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README.md
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# PXR Challenge Multi-method Cofolding
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This dataset contains >
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Ligands are derived from the OpenADMET PXR Challenge and contain known binders, known agonists, and inactives. More on the ligand set can be found here: https://huggingface.co/spaces/openadmet/pxr-challenge
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Each cofolding method was run using default settings and untemplated, except where noted. Each protein/ligand/method/parameter set generated 20-25 structures (5 samples * 4 or 5 random seeds)
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- `pdb64`: cofolding predictions for a 70-system rerefined PXR crystal set. Untemplated and templated with the protein crystal coordinates.
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- `structure_challenge`: cofolding predictions and inputs for 184 structure-challenge ligands.
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- `activity_challenge`: cofolding predictions for 513 activity-challenge ligands.
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### Top-level metadata:
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- `dataset_manifest.csv`: dataset/archive summary.
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# PXR Challenge Multi-method Cofolding
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This dataset contains >45,000 cofolding predictions using three different methods (OpenFold3, Boltz2, Chai1) for the nuclear hormone receptor hPXR and with >600 ligands.
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Ligands are derived from the OpenADMET PXR Challenge and contain known binders, known agonists, and inactives. More on the ligand set can be found here: https://huggingface.co/spaces/openadmet/pxr-challenge
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Each cofolding method was run using default settings and untemplated, except where noted. Each protein/ligand/method/parameter set generated 20-25 structures (5 samples * 4 or 5 random seeds)
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- `pdb64`: cofolding predictions for a 70-system rerefined PXR crystal set. Untemplated and templated with the protein crystal coordinates.
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- `structure_challenge`: cofolding predictions and inputs for 184 structure-challenge ligands.
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- `activity_challenge`: cofolding predictions for 513 activity-challenge ligands.
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- `consolidated`: Extracted and aligned .cif files from all cofolding runs. A .csv file with various structure and cofolding-based features for each sample.
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### Top-level metadata:
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- `dataset_manifest.csv`: dataset/archive summary.
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