Dataset: PGH2
Key Value Description Download
Target PGH2 gene id ###
Name Cyclooxygenase-2 protein name ###
Super-family Oxidoreductase protein class ###
PDB ID 3ln1 the protein structure in TocoDDB click here
Pocket (x, y, z) 30.80, -22.67, -15.99 the center coordinate of the protein pocket click here
Actives 438 the number of active ligands ###
Topology decoys 21953 the number pf topology decoys click here
Conformation decoys 334 the number of decoy conformations click here
Decoys 22287 the number of total decoys ###
Total 22725 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 1636 2 11 30 0.822 35.832 35.832 17.269 0.933 0.787 0.926