Dataset: PARP1
Key Value Description Download
Target PARP1 gene id ###
Name Poly [ADP-ribose] polymerase-1 protein name ###
Super-family Polymerase protein class ###
PDB ID 3l3m the protein structure in TocoDDB click here
Pocket (x, y, z) 26.95, 11.76, 27.74 the center coordinate of the protein pocket click here
Actives 525 the number of active ligands ###
Topology decoys 26214 the number pf topology decoys click here
Conformation decoys 13951 the number of decoy conformations click here
Decoys 40165 the number of total decoys ###
Total 40690 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 3984 8 3 50 0.901 76.321 70.597 19.647 0.992 0.933 0.977