Dataset: RENI
Key Value Description Download
Target RENI gene id ###
Name Renin protein name ###
Super-family Protease protein class ###
PDB ID 3g6z the protein structure in TocoDDB click here
Pocket (x, y, z) -7.49, -15.06, -9.84 the center coordinate of the protein pocket click here
Actives 104 the number of active ligands ###
Topology decoys 5148 the number pf topology decoys click here
Conformation decoys 3008 the number of decoy conformations click here
Decoys 8156 the number of total decoys ###
Total 8260 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 807 3 7 3 0.375 41.000 30.750 14.000 0.935 0.374 0.601