TDC.CYP2D6_Substrate_CarbonMangels Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.CYP2D6_Substrate_CarbonMangels | % | 664 | Binary | AUPRC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUPRC |
|---|---|---|---|---|---|
| 1 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.677 ± 0.047 |
| 2 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.671 ± 0.066 |
| 3 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.636 ± 0.012 |
| 4 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.617 ± 0.039 |
| 5 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.574 ± 0.030 |
| 6 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.572 ± 0.062 |
| 7 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.485 ± 0.037 |
: The higher the better.