Dataset: NRAM
Key Value Description Download
Target NRAM gene id ###
Name Neuraminidase protein name ###
Super-family Neuraminidase protein class ###
PDB ID 1b9v the protein structure in TocoDDB click here
Pocket (x, y, z) 31.35, -9.49, 63.49 the center coordinate of the protein pocket click here
Actives 98 the number of active ligands ###
Topology decoys 4964 the number pf topology decoys click here
Conformation decoys 2791 the number of decoy conformations click here
Decoys 7755 the number of total decoys ###
Total 7853 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 770 2 3 3 0.545 129.667 55.571 13.649 0.859 0.580 0.743