Dataset: INHA
Key Value Description Download
Target INHA gene id ###
Name Enoyl ACP Reductase protein name ###
Super-family Reductase protein class ###
PDB ID 1p44 the protein structure in TocoDDB click here
Pocket (x, y, z) 14.84, 14.86, 8.34 the center coordinate of the protein pocket click here
Actives 70 the number of active ligands ###
Topology decoys 3508 the number pf topology decoys click here
Conformation decoys 818 the number of decoy conformations click here
Decoys 4326 the number of total decoys ###
Total 4396 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 428 0 3 3 0.667 72.333 54.250 13.778 0.831 0.587 0.848