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.