Dataset: GBA
Key Value Description Download
Target GBA gene id ###
Name Glucocerebrosidase(Acid beta-Glucosidase) protein name ###
Super-family Hydrolase protein class ###
PDB ID 2wcg the protein structure in TocoDDB click here
Pocket (x, y, z) -23.20, -13.04, -19.83 the center coordinate of the protein pocket click here
Actives 202 the number of active ligands ###
Topology decoys 10040 the number pf topology decoys click here
Conformation decoys 1777 the number of decoy conformations click here
Decoys 11817 the number of total decoys ###
Total 12019 the size of TocoDDB click here
Source LIT-PCBA, DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 1138 0 2 1 0.500 76.067 34.576 6.673 0.822 0.340 0.383