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  # PXR Challenge Multi-method Cofolding
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- This dataset contains matched ensemble cofolding predictions (OpenFold3, Boltz-2, and Chai1) for the nuclear hormone receptor hPXR and >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 dataset was run using default settings, except where noted, and 20-25 cofolding samples per system (5 samples * 4 or 5 seeds)
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  Deposited is the raw cofolding output with all confidence predictions and other data files.
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  ### Contents:
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  - `input_data`: raw SMILES tables, PDB64 rerefined input structures, hPXR LBD sequence, and ColabFold MSA used for all cofolding runs.
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- - `pdb64`: cofolding predictions for a 70-system rerefined PXR crystal set. Untemplated and templated with the protein crystall 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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  # PXR Challenge Multi-method Cofolding
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+ This dataset contains >40,000 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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  Deposited is the raw cofolding output with all confidence predictions and other data files.
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  ### Contents:
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  - `input_data`: raw SMILES tables, PDB64 rerefined input structures, hPXR LBD sequence, and ColabFold MSA used for all cofolding runs.
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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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