Dataset: NOS1
Key Value Description Download
Target NOS1 gene id ###
Name Nitric-oxide synthase, brain protein name ###
Super-family Synthase protein class ###
PDB ID 1qw6 the protein structure in TocoDDB click here
Pocket (x, y, z) 0.97, 0.33, 59.20 the center coordinate of the protein pocket click here
Actives 100 the number of active ligands ###
Topology decoys 5039 the number pf topology decoys click here
Conformation decoys 3814 the number of decoy conformations click here
Decoys 8853 the number of total decoys ###
Total 8953 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 874 0 3 6 0.800 98.111 85.847 17.838 0.970 0.880 1.005