Dataset: THRB
Key Value Description Download
Target THRB gene id ###
Name Thrombin protein name ###
Super-family Protease protein class ###
PDB ID 3rm2 the protein structure in TocoDDB click here
Pocket (x, y, z) 16.40, -13.57, 22.05 the center coordinate of the protein pocket click here
Actives 492 the number of active ligands ###
Topology decoys 24621 the number pf topology decoys click here
Conformation decoys 19951 the number of decoy conformations click here
Decoys 44572 the number of total decoys ###
Total 45064 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 4409 7 8 40 0.842 88.773 80.318 18.350 0.936 0.795 0.901