TDC.CYP2D6_Substrate_CarbonMangels Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP2D6_Substrate_CarbonMangels % 664 Binary AUPRC Scaffold

Leaderboard

Rank Model Contact Link #Params AUPRC
1 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.736 ± 0.024
2 DeepMol (AutoML) DeepMol Team GitHub, Paper N/A 0.731 ± 0.037
2 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.720 ± 0.002
3 MapLight Jim Notwell GitHub, Paper N/A 0.713 ± 0.009
4 CFA Nan Jiang GitHub, Paper N/A 0.704 ± 0.015
5 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.704 ± 0.028
6 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.686 ± 0.031
7 ZairaChem Gemma Turon GitHub, Paper N/A 0.685 ± 0.029
8 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.677 ± 0.047
9 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.671 ± 0.066
10 Chemprop Kyle Swanson GitHub, Paper N/A 0.632 ± 0.037
11 GCN Kexin Huang GitHub, Paper 191,810 0.617 ± 0.039
12 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.574 ± 0.030
13 NeuralFP Kexin Huang GitHub, Paper 480,193 0.572 ± 0.062
14 Euclia ML model Euclia GitHub, Paper 50 0.498 ± 0.015
15 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.485 ± 0.037
16 Basic ML Nilavo Boral GitHub, Paper N/A 0.478 ± 0.018

: The higher the better.