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:

1. 1.Standardization - SMILES canonicalization via RDKit
2. 2.Physicochemical properties - MW, LogP, TPSA, HBD, HBA, Fsp3, heavy atom count
3. 3.pKa prediction - Representative pKa via MolGpKa (batched GCN inference)
4. 4.CNS-MPO scoring - Multi-parameter optimization (6 properties)
5. 5.Efflux transporter prediction - 8 efflux proteins (S1 fingerprint RF classifiers)
6. 6.Classifier + heuristic - Final P_BBB probability score (5-fold CV AUROC 0.933)

Data Sources

Key Columns

• —smiles_standardized - Canonical SMILES
• —p_bbb - BBB permeability probability (0-1)
• —cns_mpo_score - CNS multi-parameter optimization score
• —mw, logp, tpsa - Key physicochemical descriptors
• —pka_representative - Predicted pKa
• —efflux_* - Efflux transporter affinity scores (8 proteins)
• —provenance - Data source (enamine_real, existing, pubchem)
• —score_total - Composite heuristic score

Citation

If you use this dataset, please cite the ATTN-Lab BBB-Nuke project.

License

CC BY-NC 4.0