Dataset: CP2C9
Key Value Description Download
Target CP2C9 gene id ###
Name Cytochrome P450 2C9 protein name ###
Super-family Oxidoreductase protein class ###
PDB ID 1r9o the protein structure in TocoDDB click here
Pocket (x, y, z) 8.60, 32.96, -1.64 the center coordinate of the protein pocket click here
Actives 120 the number of active ligands ###
Topology decoys 6040 the number pf topology decoys click here
Conformation decoys 2214 the number of decoy conformations click here
Decoys 8254 the number of total decoys ###
Total 8374 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 782 4 10 1 0.125 24.152 10.351 11.147 0.683 0.181 0.322