Dataset: ADA
Key Value Description Download
Target ADA gene id ###
Name Adenosine deaminase protein name ###
Super-family Other protein class ###
PDB ID 2e1w the protein structure in TocoDDB click here
Pocket (x, y, z) 50.32, 56.23, 20.07 the center coordinate of the protein pocket click here
Actives 93 the number of active ligands ###
Topology decoys 4676 the number pf topology decoys click here
Conformation decoys 1626 the number of decoy conformations click here
Decoys 6302 the number of total decoys ###
Total 6395 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 585 3 1 5 0.714 99.000 79.200 17.069 0.894 0.784 0.977