15 target sets, 7761 actives,and 407839 inactives from high-confidence PubChem Bioassay data  
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LIT-PCBA: A dataset for virtual screening and machine learninig
15 target sets, 7761 actives and 407839 unique inactives selected from high-confidence PubChem Bioassay data
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AID   Set
 		  Target   Ligands   Actives   Inactives   PDB templates
492947   ADRB2   Beta2 adrenergic receptor   Agonists   17   312483   8
1030   ALDH1   Aldehyde dihydrogenase 1   Inhibitors   7168   137965   8
743075   ESR_ago   Estrogen receptor α   Agonists   13   5583   15
743080   ESR_antago   Estrogen receptor α   Antagonists   102   4948   15
588795   FEN1   FLAP Endonuclease   Inhibitors   369   355402   1
2101   GBA   Glucocerebrosidrase   Inhibitors   166   296052   6
602179   IDH1   Isocitrate dihydrogenase   Inhibitors   39   362049   14
504327   KAT2A   Histone acetyltransferase KAT2A   Inhibitors   194   348548   3
995   MAPK1   Mitogen-activated protein kinase 1   Inhibitors   308   62629   15
493208
 		  MTORC1   Mechanistic target of rapamycin   Inhibitors   97   32972   11
1777   OPRK1   Kappa opioid receptor   Agonists   24   269816   1
1631   PKM2   Pyruvate kinase muscle isoform 2   Inhibitors   546   245523
 		  9
743094   PPARG   Peroxisome proliferator-activated receptor γ   Inhibitors   27   5211   15
651631   TP53   Cellular tumor antigen p53   Inhibitors   79   4168   6
504847   VDR   Vitamin D receptor   Inhibitors   884   355388   2