Dataset: CYP2A6
Key Value Description Download
Target CYP2A6 gene id ###
Name Cytochrome P450 2A6 protein name ###
Super-family Oxidoreductase protein class ###
PDB ID 1z11 the protein structure in TocoDDB click here
Pocket (x, y, z) 55.78, 78.82, 59.76 the center coordinate of the protein pocket click here
Actives 40 the number of active ligands ###
Topology decoys 2042 the number pf topology decoys click here
Conformation decoys 69 the number of decoy conformations click here
Decoys 2111 the number of total decoys ###
Total 2151 the size of TocoDDB click here
Source DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 184 0 2 1 0.500 62.333 13.852 0.889 0.680 1.224