Dataset: PGH1
Key Value Description Download
Target PGH1 gene id ###
Name Cyclooxygenase-1 protein name ###
Super-family Oxidoreductase protein class ###
PDB ID 2oyu the protein structure in TocoDDB click here
Pocket (x, y, z) 20.18, 49.41, 10.99 the center coordinate of the protein pocket click here
Actives 199 the number of active ligands ###
Topology decoys 9935 the number pf topology decoys click here
Conformation decoys 381 the number of decoy conformations click here
Decoys 10316 the number of total decoys ###
Total 10515 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 815 4 3 17 0.829 31.463 36.706 17.394 0.912 0.684 0.921