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 BaseBoosting Andrew Li GitHub, Paper 2,003,108 0.711 ± 0.006
2 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.677 ± 0.047
3 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.671 ± 0.066
4 XGBoost Hao Tian GitHub, Paper 29 0.648 ± 0.023
5 GCN Kexin Huang GitHub, Paper 191,810 0.617 ± 0.039
6 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.574 ± 0.030
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.572 ± 0.062
8 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.485 ± 0.037

: The higher the better.