TDC.CYP3A4_Substrate_CarbonMangels Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.CYP3A4_Substrate_CarbonMangels | % | 667 | Binary | AUROC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUROC |
|---|---|---|---|---|---|
| 1 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.633 ± 0.013 |
| 2 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.639 ± 0.012 |
| 3 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.662 ± 0.031 |
: The higher the better.