Dataset: HS90A
Key Value Description Download
Target HS90A gene id ###
Name heat shock protein 90 protein name ###
Super-family Hydrolase protein class ###
PDB ID 1uy6 the protein structure in TocoDDB click here
Pocket (x, y, z) 3.75, 10.94, 24.76 the center coordinate of the protein pocket click here
Actives 120 the number of active ligands ###
Topology decoys 5999 the number pf topology decoys click here
Conformation decoys 2687 the number of decoy conformations click here
Decoys 8686 the number of total decoys ###
Total 8806 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 860 1 3 9 0.818 72.750 63.656 15.227 0.918 0.745 0.911