Dataset: AOFB
Key Value Description Download
Target AOFB gene id ###
Name Monoamine oxidase B protein name ###
Super-family Oxidase protein class ###
PDB ID 1s3b the protein structure in TocoDDB click here
Pocket (x, y, z) 52.40, 154.16, 26.02 the center coordinate of the protein pocket click here
Actives 122 the number of active ligands ###
Topology decoys 6109 the number pf topology decoys click here
Conformation decoys 692 the number of decoy conformations click here
Decoys 6801 the number of total decoys ###
Total 6923 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 669 1 6 6 0.632 56.833 47.361 11.701 0.798 0.503 0.736