zenodoopen
Results for blind docking Tocriscreen 2.0 compounds against AlphaFold2 structural modules of human and parasite proteins
<p>Docking (GNINA 1.0) of 1280 Tocriscreen 2.0 compounds against >4000 AlphaFold structures from humans and the parasitic nematode <em>Brugia malayi</em>. </p> <p>Results are provided as Pickle objects or GZipped CSVs.</p> <p>Tuned machine learning models (random forest and XGBoost) are also included for classifying actives/decoys.</p>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 20
- Reuse readiness
- 8
- Engagement
- 0