Dataset: ALDR
Key Value Description Download
Target ALDR gene id ###
Name Aldose reductase protein name ###
Super-family Reductase protein class ###
PDB ID 2hv5 the protein structure in TocoDDB click here
Pocket (x, y, z) 16.61, -7.03, 14.45 the center coordinate of the protein pocket click here
Actives 197 the number of active ligands ###
Topology decoys 9897 the number pf topology decoys click here
Conformation decoys 3063 the number of decoy conformations click here
Decoys 12960 the number of total decoys ###
Total 13157 the size of TocoDDB click here
Source DUDE, DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 1289 0 4 16 0.889 65.450 65.450 19.132 0.952 0.939 1.027