Dataset: ACES
Key Value Description Download
Target ACES gene id ###
Name Acetylcholinesterase protein name ###
Super-family Hydrolase protein class ###
PDB ID 1e66 the protein structure in TocoDDB click here
Pocket (x, y, z) 4.14, 68.11, 65.06 the center coordinate of the protein pocket click here
Actives 490 the number of active ligands ###
Topology decoys 24435 the number pf topology decoys click here
Conformation decoys 6631 the number of decoy conformations click here
Decoys 31066 the number of total decoys ###
Total 31556 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 2885 9 9 39 0.813 61.292 61.292 18.763 0.963 0.897 0.962