Dataset: MCR
Key Value Description Download
Target MCR gene id ###
Name Mineralocorticoid receptor protein name ###
Super-family Nuclear protein class ###
PDB ID 2aa2 the protein structure in TocoDDB click here
Pocket (x, y, z) 18.90, 72.58, 20.34 the center coordinate of the protein pocket click here
Actives 94 the number of active ligands ###
Topology decoys 4742 the number pf topology decoys click here
Conformation decoys 9 the number of decoy conformations click here
Decoys 4751 the number of total decoys ###
Total 4845 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 139 2 2 1 0.333 48.000 13.714 0.924 0.437 0.953