TDC.CYP3A4_Substrate_CarbonMangels Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP3A4_Substrate_CarbonMangels % 667 Binary AUROC Scaffold

Leaderboard

Rank Model Contact Link #Params AUROC
1 CFA Nan Jiang Github, Paper N/A 0.667 ± 0.019
2 CNN (DeepPurpose) Kexin Huang Github, Paper 226,625 0.662 ± 0.031
3 DeepMol (AutoML) DeepMol Team Github, Paper N/A 0.655 ± 0.003
4 ChemFM Feiyang Cai Github, Paper 52.0M 0.654 ± 0.022
5 MapLight Jim Notwell Github, Paper N/A 0.65 ± 0.006
6 MapLight + GNN Jim Notwell Github, Paper N/A 0.647 ± 0.008
7 SimGCN Suman Kalyan Bera Github, Paper 1,103,000 0.64 ± 0.016
8 RDKit2D + MLP (DeepPurpose) Kexin Huang Github, Paper 633,409 0.639 ± 0.012
9 Morgan + MLP (DeepPurpose) Kexin Huang Github, Paper 1,477,185 0.633 ± 0.013
10 ZairaChem Gemma Turon Github, Paper N/A 0.63 ± 0.008
11 Euclia ML model Euclia Github, Paper 50 0.629 ± 0.027
12 Chemprop-RDKit Kyle Swanson Github, Paper N/A 0.619 ± 0.03