introvoyz042/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/introvoyz042/bbbnuke-screening-1B.
| Author / organization | introvoyz042 |
|---|---|
| License (as declared) | cc-by-nc-4.0 |
| Downloads | 1.2K (as reported by Hugging Face) |
| Likes | 0 |
| Created | 3 October 2026 |
| Last updated at source | 3 October 2026 |
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