Dataset: DYR
Key Value Description Download
Target DYR gene id ###
Name Dihydrofolate reductase protein name ###
Super-family Reductase protein class ###
PDB ID 3nxo the protein structure in TocoDDB click here
Pocket (x, y, z) 15.18, 5.83, -0.76 the center coordinate of the protein pocket click here
Actives 259 the number of active ligands ###
Topology decoys 13004 the number pf topology decoys click here
Conformation decoys 11198 the number of decoy conformations click here
Decoys 24202 the number of total decoys ###
Total 24461 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 2409 7 6 20 0.755 86.096 74.356 19.247 0.990 0.864 0.949