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 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.662 ± 0.031
2 MapLight Jim Notwell GitHub, Paper N/A 0.650 ± 0.006
3 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.647 ± 0.008
4 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.640 ± 0.016
5 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.639 ± 0.012
6 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.633 ± 0.013
7 ZairaChem Gemma Turon GitHub, Paper N/A 0.630 ± 0.008
8 Euclia ML model Euclia GitHub, Paper 50 0.629 ± 0.027
9 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.619 ± 0.030
10 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.609 ± 0.025
11 Basic ML Nilavo Boral GitHub, Paper N/A 0.605 ± 0.000
12 Chemprop Kyle Swanson GitHub, Paper N/A 0.596 ± 0.018
13 GCN Kexin Huang GitHub, Paper 191,810 0.590 ± 0.023
14 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.582 ± 0.021
15 NeuralFP Kexin Huang GitHub, Paper 480,193 0.578 ± 0.020
16 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.576 ± 0.025

: The higher the better.