Dataset: ABL1
Key Value Description Download
Target ABL1 gene id ###
Name Tyrosine-protein kinase ABL protein name ###
Super-family Kinase protein class ###
PDB ID 2hzi the protein structure in TocoDDB click here
Pocket (x, y, z) 15.83, 14.46, 3.86 the center coordinate of the protein pocket click here
Actives 182 the number of active ligands ###
Topology decoys 9027 the number pf topology decoys click here
Conformation decoys 3915 the number of decoy conformations click here
Decoys 12942 the number of total decoys ###
Total 13124 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 1233 3 9 9 0.600 69.667 52.250 15.731 0.801 0.632 0.797