Dataset: HMDH
Key Value Description Download
Target HMDH gene id ###
Name HMG-CoA reductase protein name ###
Super-family Reductase protein class ###
PDB ID 3ccw the protein structure in TocoDDB click here
Pocket (x, y, z) 4.43, 31.95, 6.20 the center coordinate of the protein pocket click here
Actives 210 the number of active ligands ###
Topology decoys 10485 the number pf topology decoys click here
Conformation decoys 3261 the number of decoy conformations click here
Decoys 13746 the number of total decoys ###
Total 13956 the size of TocoDDB click here
Source DUDE, DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 1359 0 6 0 0.000 75.833 52.500 10.037 0.893 0.159 0.476