CYP2D6_Substrate_CarbonMangels Leaderboard

TDC.CYP2D6_Substrate_CarbonMangels Leaderboard

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

Rank	Model	Contact	Link	#Params	AUPRC
1	ContextPred	Kexin Huang	GitHub, Paper	2,067,053	0.736 ± 0.024
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.