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Table 1 Data sets.

From: Optimal assignment methods for ligand-based virtual screening

target number actives number decoys number clustersa PDB codeb
acec 46 1796 19p 1o86
ached 100 3859 18 1eve
cdk2e 47 2070 32 1ckp
cox2f 212 12606 44 1cx2
egfrg 365 15560 40 1m17
fxah 64 2092 19 1f0r
hivrti 34 1494 17 1rt1
inhaj 57 2707 23 1p44
p38k 137 6779 20 1kv2
pde5l 26 1698 22 1xp0
pdgfrbm 124 5603 22 1t46
srcn 98 5679 21 2src
vegfr2o 48 2712 31 1fgi
  1. Overview of the used data sets containing the number of actives, decoys, different chemotype clusters, and the PDB code of the complexed crystal structure which contains the search query.
  2. aNumber of clusters using the reduced graph algorithm from Barker et al. [55]
  3. b PDB code of the complexed crystal structures from which the search queries were taken.
  4. c Angiotensine-converting enzyme
  5. d Acetylcholinesterase
  6. e Cyclin-dependent kinase
  7. f Cyclooxygenase-2
  8. g Epidermal growth factor receptor
  9. h Factor Xa
  10. i HIV reverse transcriptase
  11. j Enoyl ACP reductase
  12. k P38 mitogen activated protein
  13. l Phosphodiesterase 5
  14. m Platelet derived growth factor receptor kinase
  15. n Tyrosine kinase
  16. o Vascular endothelial growth factor receptor
  17. p The molecule with the ZINC ID 03814157 does not contain a ring and therefore it is assigned to a dummy cluster forming one additional cluster.