Dataset: HIVPR
Key Value Description Download
Target HIVPR gene id ###
Name Human immunodeficiency virus type 1 protease protein name ###
Super-family Protease protein class ###
PDB ID 3nu3 the protein structure in TocoDDB click here
Pocket (x, y, z) 16.50, 22.70, 17.39 the center coordinate of the protein pocket click here
Actives 565 the number of active ligands ###
Topology decoys 28331 the number pf topology decoys click here
Conformation decoys 10591 the number of decoy conformations click here
Decoys 38922 the number of total decoys ###
Total 39487 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 3717 15 29 20 0.476 51.442 41.710 15.106 0.902 0.463 0.617