Dataset: CASP3
Key Value Description Download
Target CASP3 gene id ###
Name Caspase-3 protein name ###
Super-family Protease protein class ###
PDB ID 2cnk the protein structure in TocoDDB click here
Pocket (x, y, z) 35.11, 35.92, 33.18 the center coordinate of the protein pocket click here
Actives 199 the number of active ligands ###
Topology decoys 9978 the number pf topology decoys click here
Conformation decoys 3302 the number of decoy conformations click here
Decoys 13280 the number of total decoys ###
Total 13479 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 1307 1 2 5 0.769 156.548 86.703 20.231 0.998 0.880 0.983