Dataset: HIVRT
Key Value Description Download
Target HIVRT gene id ###
Name Human immunodeficiency virus type 1 reverse transcriptase protein name ###
Super-family Hydrolase protein class ###
PDB ID 3lan the protein structure in TocoDDB click here
Pocket (x, y, z) 9.49, 12.31, 17.28 the center coordinate of the protein pocket click here
Actives 343 the number of active ligands ###
Topology decoys 17214 the number pf topology decoys click here
Conformation decoys 4885 the number of decoy conformations click here
Decoys 22099 the number of total decoys ###
Total 22442 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 2174 1 17 19 0.679 61.417 58.625 16.750 0.904 0.743 0.864