Dataset: VDR
Key Value Description Download
Target VDR gene id ###
Name Vitamin D receptor protein name ###
Super-family Nuclear protein class ###
PDB ID 3a2i the protein structure in TocoDDB click here
Pocket (x, y, z) 11.73, -3.20, -32.02 the center coordinate of the protein pocket click here
Actives 663 the number of active ligands ###
Topology decoys 32949 the number pf topology decoys click here
Conformation decoys 3041 the number of decoy conformations click here
Decoys 35990 the number of total decoys ###
Total 36653 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 3307 17 25 37 0.638 51.200 49.648 14.865 0.926 0.646 0.779