| --- |
| 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 |
|
|
