Dataset: CAH2
Key Value Description Download
Target CAH2 gene id ###
Name Carbonic anhydrase II protein name ###
Super-family Anhydrase protein class ###
PDB ID 1bcd the protein structure in TocoDDB click here
Pocket (x, y, z) -5.74, 1.15, 16.69 the center coordinate of the protein pocket click here
Actives 492 the number of active ligands ###
Topology decoys 24604 the number pf topology decoys click here
Conformation decoys 6546 the number of decoy conformations click here
Decoys 31150 the number of total decoys ###
Total 31642 the size of TocoDDB click here
Source DUDE the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 2909 15 6 5 0.323 76.234 55.204 18.275 0.982 0.313 0.545