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 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.736 ± 0.024 |
2 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.704 ± 0.028 |
3 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.677 ± 0.047 |
4 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.671 ± 0.066 |
5 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.636 ± 0.012 |
6 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.617 ± 0.039 |
7 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.574 ± 0.030 |
8 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.572 ± 0.062 |
9 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.485 ± 0.037 |
: The higher the better.