Dataset: COMT
Key Value Description Download
Target COMT gene id ###
Name Catechol O-methyltransferase protein name ###
Super-family Transferase protein class ###
PDB ID 3bwm the protein structure in TocoDDB click here
Pocket (x, y, z) -3.98, -12.33, -17.75 the center coordinate of the protein pocket click here
Actives 41 the number of active ligands ###
Topology decoys 2079 the number pf topology decoys click here
Conformation decoys 1429 the number of decoy conformations click here
Decoys 3508 the number of total decoys ###
Total 3549 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 351 0 3 1 0.400 88.750 59.167 10.441 0.880 0.530 0.769