Dataset: P38-ALPHA
Key Value Description Download
Target P38-ALPHA gene id ###
Name P38 mitogen-activated protein kinases protein name ###
Super-family Kinase protein class ###
PDB ID 1ouk the protein structure in TocoDDB click here
Pocket (x, y, z) 45.78, 33.25, 31.67 the center coordinate of the protein pocket click here
Actives 40 the number of active ligands ###
Topology decoys 2025 the number pf topology decoys click here
Conformation decoys 1318 the number of decoy conformations click here
Decoys 3343 the number of total decoys ###
Total 3383 the size of TocoDDB click here
Source DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 333 0 1 3 0.857 84.250 84.250 21.063 0.995 0.833 1.096