LIT-PCBA

Apr 13, 2020·
V. Tran-Nguyen
,
C. Jacquemard
,
D. Rognan

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Selected PubChem Bioassays

AID Set Target Ligands Actives Inactives PDB templates
492947 ADRB2 Beta2 adrenergic receptor Agonists 17 311748 8
1030 ALDH1 Aldehyde dehydrogenase 1 Inhibitors 5363 101874 8
743075 ESR_ago Estrogen receptor α Agonists 13 4378 15
743080 ESR_antago Estrogen receptor α Antagonists 88 3820 15
588795 FEN1 FLAP Endonuclease Inhibitors 360 350718 1
2101 GBA Glucocerebrosidrase Inhibitors 163 291241 6
602179 IDH1 Isocitrate dihydrogenase Inhibitors 39 358757 14
504327 KAT2A Histone acetyltransferase KAT2A Inhibitors 194 342729 3
995 MAPK1 Mitogen-activated protein kinase 1 Inhibitors 308 61567 15
493208 MTORC1 Mechanistic target of rapamycin Inhibitors 97 32972 11
1777 OPRK1 Kappa opioid receptor Agonists 24 269475 1
1631 PKM2 Pyruvate kinase muscle isoform 2 Inhibitors 546 244679 9
743094 PPARG Peroxisome proliferator-activated receptor γ Inhibitors 24 4071 15
651631 TP53 Cellular tumor antigen p53 Inhibitors 64 3345 6
504847 VDR Vitamin D receptor Inhibitors 655 262648 2

Data Content

For each PubChem target set, the following ready-to-use input files are provided:

  • PBDid_protein.mol2 (protein x-ray structure, MOL2 file format)
  • PDBid_ligand.mol2 (ligand x-ray structure, MOL2 file format)
  • active.smi (true active compounds: SMILES string, PubChem SID)
  • inactive.smi (true inactive compounds: SMILES string, PubChem SID)
  • active_T.smi (active compounds for training: SMILES string, PubChem SID)
  • active_V.smi (active compounds for validation: SMILES string, PubChem SID)
  • inactive_T.smi (inactive compounds for training: SMILES string, PubChem SID)
  • inactive_V.smi (inactive compounds for validation: SMILES string, PubChem SID)

Please cite

V. Tran-Nguyen and D. Rognan LIT-PCBA: An unbiased data set for machine learning and virtual screening J. Chem. Inf. Model. 2020, 60, 9, 4263–4273