Dataset: CATL
Key Value Description Download
Target CATL gene id ###
Name Cathepsin L protein name ###
Super-family Protease protein class ###
PDB ID 3bc3 the protein structure in TocoDDB click here
Pocket (x, y, z) -15.68, 4.51, 7.11 the center coordinate of the protein pocket click here
Actives 40 the number of active ligands ###
Topology decoys 2005 the number pf topology decoys click here
Conformation decoys 1734 the number of decoy conformations click here
Decoys 3739 the number of total decoys ###
Total 3779 the size of TocoDDB click here
Source DEKOIS the source of active ligands ###
Benchmark
Scoring Function TN FP FN TP F1 Score EF0.5% EF1% EF5% ROAUC PRAUC BedROC
InteractionGraphNet 364 9 2 2 0.267 0.000 31.417 15.708 0.937 0.197 0.532