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 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.739 ± 0.005
2 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.721 ± 0.009
3 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.672 ± 0.008
4 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.646 ± 0.014
5 Chemprop Kyle Swanson GitHub, Paper N/A 0.645 ± 0.018
6 ZairaChem Gemma Turon GitHub, Paper N/A 0.644 ± 0.085
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.627 ± 0.009
8 GCN Kexin Huang GitHub, Paper 191,810 0.616 ± 0.020
9 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.616 ± 0.007
10 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.587 ± 0.011
11 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.544 ± 0.053
12 Basic ML Nilavo Boral GitHub, Paper N/A 0.358 ± 0.000
13 Euclia ML model Euclia GitHub, Paper 50 0.348 ± 0.004

: The lower the better.