TDC.CYP3A4_Veith Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP3A4_Veith % 12,328 Binary AUPRC Scaffold

Leaderboard

Rank Model Contact Link #Params AUPRC
1 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.916 ± 0.000
2 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.904 ± 0.002
3 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.902 ± 0.002
4 MapLight Jim Notwell GitHub, Paper N/A 0.881 ± 0.001
5 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.876 ± 0.003
6 ZairaChem Gemma Turon GitHub, Paper N/A 0.875 ± 0.002
7 Chemprop Kyle Swanson GitHub, Paper N/A 0.862 ± 0.003
8 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.851 ± 0.006
9 NeuralFP Kexin Huang GitHub, Paper 480,193 0.849 ± 0.004
10 GCN Kexin Huang GitHub, Paper 191,810 0.840 ± 0.010
11 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.829 ± 0.007
12 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.827 ± 0.009
13 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.821 ± 0.003
14 Euclia ML model Euclia GitHub, Paper 50 0.696 ± 0.004
15 Basic ML Nilavo Boral GitHub, Paper N/A 0.654 ± 0.000

: The lower the better.