Dataset: ACE
Key Value Description Download
Target ACE gene id ###
Name Angiotensin-I-converting enzyme protein name ###
Super-family Protease protein class ###
PDB ID 1uze the protein structure in TocoDDB click here
Pocket (x, y, z) 40.70, 35.48, 46.85 the center coordinate of the protein pocket click here
Actives 322 the number of active ligands ###
Topology decoys 16103 the number pf topology decoys click here
Conformation decoys 12978 the number of decoy conformations click here
Decoys 29081 the number of total decoys ###
Total 29403 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 2878 14 12 20 0.606 84.848 53.565 18.150 0.978 0.654 0.771