TDC.CYP2D6_Veith Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP2D6_Veith % 13,130 Binary AUPRC Scaffold

Leaderboard

Rank Model Contact Link #Params AUPRC
1 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.790 ± 0.001
2 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.739 ± 0.005
3 MapLight Jim Notwell GitHub, Paper N/A 0.723 ± 0.003
4 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.721 ± 0.009
5 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.719 ± 0.004
6 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.718 ± 0.006
7 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.685 ± 0.000
8 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.673 ± 0.007
9 CFA Nan Jiang GitHub, Paper N/A 0.664 ± 0.012
10 Chemprop Kyle Swanson GitHub, Paper N/A 0.649 ± 0.016
11 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.646 ± 0.014
12 ZairaChem Gemma Turon GitHub, Paper N/A 0.644 ± 0.085
13 NeuralFP Kexin Huang GitHub, Paper 480,193 0.627 ± 0.009
14 GCN Kexin Huang GitHub, Paper 191,810 0.616 ± 0.020
15 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.616 ± 0.007
16 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.587 ± 0.011
17 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.544 ± 0.053
18 Basic ML Nilavo Boral GitHub, Paper N/A 0.358 ± 0.000
19 Euclia ML model Euclia GitHub, Paper 50 0.348 ± 0.004

: The lower the better.