Dataset: MMP13
Key Value Description Download
Target MMP13 gene id ###
Name Matrix metalloproteinase 13 protein name ###
Super-family Protease protein class ###
PDB ID 830c the protein structure in TocoDDB click here
Pocket (x, y, z) -4.86, 27.37, 54.89 the center coordinate of the protein pocket click here
Actives 572 the number of active ligands ###
Topology decoys 28596 the number pf topology decoys click here
Conformation decoys 20703 the number of decoy conformations click here
Decoys 49299 the number of total decoys ###
Total 49871 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 2239 5 12 42 0.832 42.556 42.556 17.172 0.940 0.835 0.947