Dataset: BACE1
Key Value Description Download
Target BACE1 gene id ###
Name Beta-secretase 1 protein name ###
Super-family Protease protein class ###
PDB ID 3l5d the protein structure in TocoDDB click here
Pocket (x, y, z) 24.53, 12.16, 22.21 the center coordinate of the protein pocket click here
Actives 283 the number of active ligands ###
Topology decoys 14193 the number pf topology decoys click here
Conformation decoys 5504 the number of decoy conformations click here
Decoys 19697 the number of total decoys ###
Total 19980 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 1942 3 2 9 0.783 177.818 93.589 20.165 0.997 0.895 0.959