Dataset: KITH
Key Value Description Download
Target KITH gene id ###
Name Thymidine kinase protein name ###
Super-family Kinase protein class ###
PDB ID 2b8t the protein structure in TocoDDB click here
Pocket (x, y, z) -9.74, 5.04, 35.38 the center coordinate of the protein pocket click here
Actives 57 the number of active ligands ###
Topology decoys 2856 the number pf topology decoys click here
Conformation decoys 2296 the number of decoy conformations click here
Decoys 5152 the number of total decoys ###
Total 5209 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 511 2 3 3 0.545 86.500 51.900 13.840 0.917 0.494 0.722