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ATTN-Lab/bbbnuke-screening-1B

BBB-Nuke: 1 Billion Compound Blood-Brain Barrier Permeability Screen Overview 1.02 billion small molecules screened for blood-brain barrier (BBB) permeability using the BBB-Nuke pipeline (v0.12.0). Screening Pipeline Each compound was scored through: Standardization - SMILES canonicalization via RDKit Physicochemical properties - MW, LogP, TPSA, HBD, HBA, Fsp3, heavy atom count pKa prediction - Representative pKa via MolGpKa (batched GCN inference)… See the full description on the dataset page: https://huggingface.co/datasets/ATTN-Lab/bbbnuke-screening-1B.

sourceHugging Facecc-by-nc-4.0updated 4mo agoView on Hugging Face

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