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 XGBoost Hao Tian GitHub, Paper 29 0.677 ± 0.007
2 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.662 ± 0.031
3 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.640 ± 0.016
4 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.639 ± 0.012
5 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.633 ± 0.013
6 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.609 ± 0.025
7 GCN Kexin Huang GitHub, Paper 191,810 0.590 ± 0.023
8 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.582 ± 0.021
9 NeuralFP Kexin Huang GitHub, Paper 480,193 0.578 ± 0.020
10 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.576 ± 0.025

: The higher the better.