TDC.CYP2C9_Substrate_CarbonMangels Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.CYP2C9_Substrate_CarbonMangels | % | 666 | Binary | AUPRC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUPRC |
|---|---|---|---|---|---|
| 1 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.433 ± 0.017 |
| 2 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.383 ± 0.012 |
| 3 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.380 ± 0.015 |
| 4 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.375 ± 0.032 |
| 5 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.367 ± 0.059 |
| 6 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.360 ± 0.040 |
| 7 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.359 ± 0.059 |
| 8 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.344 ± 0.051 |
: The higher the better.