Dataset: AA2AR
Key Value Description Download
Target AA2AR gene id ###
Name Adenosine A2a receptor protein name ###
Super-family GPCR protein class ###
PDB ID 3eml the protein structure in TocoDDB click here
Pocket (x, y, z) -9.28, -7.22, 56.31 the center coordinate of the protein pocket click here
Actives 488 the number of active ligands ###
Topology decoys 24409 the number pf topology decoys click here
Conformation decoys 6922 the number of decoy conformations click here
Decoys 31331 the number of total decoys ###
Total 31819 the size of TocoDDB click here
Source DUDE, DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 3103 1 19 30 0.750 64.347 62.271 16.394 0.930 0.751 0.853