xX-its-amit-Xx/pxr-structure-pose-pool
PXR Structure Challenge — Full Multi-Model Pose Pool (184 ligands) Every protein–ligand pose generated during the OpenADMET PXR (pregnane X receptor / NR1I2) structure-prediction challenge, released openly with per-pose labels so the community can reuse the compute already spent — and, we hope, crack the problem this data makes visible. What's here poses/<model>/<SID>.pdb — one best pose per (model, ligand). Protein chain A + ligand (resname LIG). 15 models, up… See the full description on the dataset page: https://huggingface.co/datasets/xX-its-amit-Xx/pxr-structure-pose-pool.
card: note X-prefix filename convention, corrected pose count
poses: restr (87 ligands, X-prefixed)
poses: chai (30 ligands, X-prefixed)
poses: af3_massive (58 ligands, X-prefixed)
poses: af3_iface (115 ligands, X-prefixed)
poses: apo (184 ligands, X-prefixed)
poses: rf3 (184 ligands, X-prefixed)
poses: esmfold2fast (184 ligands, X-prefixed)
poses: boltz1x (184 ligands, X-prefixed)
poses: esm2_none (184 ligands, X-prefixed)
poses: esm2_shallow (180 ligands, X-prefixed)
poses: esm2_full (184 ligands, X-prefixed)
poses: decaf (184 ligands, X-prefixed)
poses: protenix_v2 (184 ligands, X-prefixed)
poses: of3ft (184 ligands, X-prefixed)
poses: boltz1 (184 ligands, X-prefixed)
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