---
dataset_info:
  features:
    - name: compound_id
      dtype: string
    - name: smiles_input
      dtype: string
    - name: smiles_standardized
      dtype: string
    - name: source
      dtype: string
    - name: provenance
      dtype: string
    - name: passed_mpo_filter
      dtype: bool
    - name: mw
      dtype: float64
    - name: logp
      dtype: float64
    - name: tpsa
      dtype: float64
    - name: hbd
      dtype: float64
    - name: hba
      dtype: float64
    - name: heavy_atoms
      dtype: float64
    - name: fsp3
      dtype: float64
    - name: pka_representative
      dtype: float64
    - name: cns_mpo_score
      dtype: float64
    - name: p_bbb
      dtype: float64
    - name: score_total
      dtype: float64
  splits:
    - name: train
      num_examples: 924220136
  dataset_size: 126000000000
license: cc-by-nc-4.0
task_categories:
  - tabular-classification
tags:
  - chemistry
  - drug-discovery
  - blood-brain-barrier
  - bbb
  - cns
  - molecular-properties
  - screening
pretty_name: "BBB-Nuke: 924M Compound BBB Permeability Screen"
size_categories:
  - 1B<n<10B
---

# BBB-Nuke: 924M Compound Blood-Brain Barrier Permeability Screen

## Overview

924 million small molecules screened for blood-brain barrier (BBB) permeability using the [BBB-Nuke](https://github.com/ATTN-Lab) pipeline.

## Data Sources

| Source | Files | Compounds |
|--------|-------|-----------|
| Enamine REAL | 2,000 | ~199M |
| Existing (ZINC/ChEMBL) | 7,384 | ~666M |
| PubChem | 625 | ~59M |
| **Total** | **10,009** | **924,220,136** |

## Key Columns

-  - Canonical SMILES
-  - BBB permeability probability (0-1)
-  - CNS multi-parameter optimization score
- , ,  - Key physicochemical descriptors
-  - Predicted pKa
-  - Data source (enamine_real, existing, pubchem)

## Compute

Screened on Azure ML using 8x NVIDIA A100 80GB GPUs (Standard_ND96amsr_A100_v4).

## Citation

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

## License

CC BY-NC 4.0