Dataset: ADAM17
Key Value Description Download
Target ADAM17 gene id ###
Name TNF Alpha Converting Enzyme protein name ###
Super-family Protease protein class ###
PDB ID 3ewj the protein structure in TocoDDB click here
Pocket (x, y, z) 48.80, 30.07, 44.46 the center coordinate of the protein pocket click here
Actives 549 the number of active ligands ###
Topology decoys 27447 the number pf topology decoys click here
Conformation decoys 20191 the number of decoy conformations click here
Decoys 47638 the number of total decoys ###
Total 48187 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 4729 8 13 40 0.792 90.377 76.917 19.664 0.995 0.839 0.892