Dataset: CXCR4
Key Value Description Download
Target CXCR4 gene id ###
Name C-X-C chemokine receptor type 4 protein name ###
Super-family GPCR protein class ###
PDB ID 3odu the protein structure in TocoDDB click here
Pocket (x, y, z) 20.84, -7.97, 71.08 the center coordinate of the protein pocket click here
Actives 40 the number of active ligands ###
Topology decoys 2011 the number pf topology decoys click here
Conformation decoys 1320 the number of decoy conformations click here
Decoys 3331 the number of total decoys ###
Total 3371 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 332 0 3 0 0.000 0.000 37.222 6.979 0.899 0.109 0.416