Dataset: ACE2
Key Value Description Download
Target ACE2 gene id ###
Name Angiotensin-converting enzyme 2 protein name ###
Super-family Protease protein class ###
PDB ID 1r4l the protein structure in TocoDDB click here
Pocket (x, y, z) 40.63, 5.79, 27.85 the center coordinate of the protein pocket click here
Actives 40 the number of active ligands ###
Topology decoys 2037 the number pf topology decoys click here
Conformation decoys 1921 the number of decoy conformations click here
Decoys 3958 the number of total decoys ###
Total 3998 the size of TocoDDB click here
Source DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 391 0 4 0 0.000 0.000 32.917 5.197 0.854 0.086 0.331