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 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.662 ± 0.031
2 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.639 ± 0.012
3 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.633 ± 0.013
4 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.609 ± 0.025
5 GCN Kexin Huang GitHub, Paper 191,810 0.590 ± 0.023
6 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.582 ± 0.021
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.578 ± 0.020
8 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.576 ± 0.025

: The higher the better.