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.