Dataset: TRY1
Key Value Description Download
Target TRY1 gene id ###
Name Trypsin I protein name ###
Super-family Protease protein class ###
PDB ID 2ayw the protein structure in TocoDDB click here
Pocket (x, y, z) 24.45, 20.28, 27.78 the center coordinate of the protein pocket click here
Actives 449 the number of active ligands ###
Topology decoys 22398 the number pf topology decoys click here
Conformation decoys 17731 the number of decoy conformations click here
Decoys 40129 the number of total decoys ###
Total 40578 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 3974 9 2 37 0.871 103.128 87.659 19.497 0.998 0.939 0.983