Dataset: ALDH1
Key Value Description Download
Target ALDH1 gene id ###
Name Aldehyde dihydrogenase 1 protein name ###
Super-family Dehydrogenase protein class ###
PDB ID 5l2n the protein structure in TocoDDB click here
Pocket (x, y, z) 37.45, -15.84, 15.60 the center coordinate of the protein pocket click here
Actives 5350 the number of active ligands ###
Topology decoys 263948 the number pf topology decoys click here
Conformation decoys 68878 the number of decoy conformations click here
Decoys 332826 the number of total decoys ###
Total 338176 the size of TocoDDB click here
Source LIT-PCBA the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 32862 144 233 294 0.609 57.915 48.625 16.477 0.961 0.636 0.745