Dataset: ITAL
Key Value Description Download
Target ITAL gene id ###
Name Leukocyte adhesion glycoprotein LFA-1 alpha protein name ###
Super-family Miscellaneous protein class ###
PDB ID 2ica the protein structure in TocoDDB click here
Pocket (x, y, z) -10.39, 2.24, 26.65 the center coordinate of the protein pocket click here
Actives 138 the number of active ligands ###
Topology decoys 6934 the number pf topology decoys click here
Conformation decoys 4232 the number of decoy conformations click here
Decoys 11166 the number of total decoys ###
Total 11304 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 1092 2 4 8 0.727 73.733 67.030 18.433 0.926 0.755 0.905