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Table 2 Information of data sets

From: Open-source platform to benchmark fingerprints for ligand-based virtual screening

Origin Target ID Description A D A/D BMS B/A
MUV 466 Sphingosine 1-phosphate (S1P1) receptor 30 15000 0.002 30 1.00
  548 Protein kinase A (PKA) 30 15000 0.002 29 0.97
  600 Steroidogenic factor 1 (SF1): inhibitors 30 15000 0.002 29 0.97
  644 Rho-kinase 2 30 15000 0.002 28 0.93
  652 HIV-1 RT-Rnase H 30 15000 0.002 29 0.97
  689 Ephrin receptor A4 30 15000 0.002 30 1.00
  692 Steroidogenic factor 1 (SF1): agonists 30 15000 0.002 30 1.00
  712 Heat shock protein 90 (HSP90) 30 15000 0.002 27 0.90
  713 Estregon receptor (ER) α: inhibitors 30 15000 0.002 29 0.97
  733 Estregon receptor (ER) β 30 15000 0.002 30 1.00
  737 Estregon receptor (ER) α: potentiators 30 15000 0.002 29 0.97
  810 Focal adhesion kinase (FAK) 30 15000 0.002 28 0.93
  832 Cathepsin G 30 15000 0.002 25 0.83
  846 Factor XIa (FXIa) 30 15000 0.002 24 0.80
  852 Factor XIIa (FXIIa) 30 15000 0.002 24 0.80
  858 Dopamin receptor D1 30 15000 0.002 27 0.90
  859 Muscarinic receptor M1 30 15000 0.002 30 1.00
DUD ace Angiotensin-converting enzyme 46 1796 0.026 28 0.61
  ache Acetylcholin esterase 99 3859 0.026 37 0.37
  ar Androgen receptor 68 2848 0.024 21 0.31
  cdk2 Cyclin-dependent kinase 2 47 2070 0.023 39 0.83
  cox2 Cyclooxygenase-2 212 12606 0.011 97 0.46
  dhfr Dihydrofolate reductase 190 8350 0.023 42 0.22
  egfr Epidermal growth factor receptor 365 15560 0.023 86 0.24
  er_agonist Estregon receptor (ER): agonists 63 2568 0.025 26 0.41
  fgfr1 Fibroblast growth factor receptor 71 3462 0.021 18 0.25
  fxa Factor Xa 64 2092 0.031 28 0.44
  gpb Glycogen phosphorylase 491 21321 0.023 14 0.29
  gr Glucocorticoid receptor 32 2585 0.010 14 0.44
  hivrt HIV-1 RT-Rnase 34 1494 0.023 25 0.74
  inha Enoyl reductase 57 2707 0.021 35 0.61
  na Neuramidase 49 1713 0.029 13 0.27
  p38 P38 MAP kinase 137 6779 0.020 47 0.34
  parp Poly(ADP-ribose) polymerase 31 1350 0.023 9 0.29
  pdgfrb Platelet-derived growth factor receptor β 124 5603 0.022 38 0.31
  sahh S-adenosylhomocysteine hydrolase 33 13442 0.025 10 0.30
  src Tyrosine-protein kinase C-SRC 98 5679 0.011 30 0.31
  vegfr2 Vascular endothelial growth factor receptor 2 48 2712 0.011 39 0.81
ChEMBL 11359 Phosphodiesterase 4D 100 10000 0.010 81 0.81
  28 Thymidylate synthase 100 10000 0.010 48 0.48
  11536 Ghrelin receptor 100 10000 0.010 87 0.87
  8 Tyrosine-protein kinase ABL 100 10000 0.010 93 0.93
  10434 Tyrosine-protein kinase SRC 100 10000 0.010 94 0.94
  12670 Tyrosine-protein kinase receptor FLT3 100 10000 0.010 95 0.95
  20014 Serine/threonine-protein kinase Aurora-A 100 10000 0.010 87 0.87
  234 Insulin-like growth factor I receptor 100 10000 0.010 86 0.86
  12261 c-Jun N-terminal kinase I 100 10000 0.010 65 0.65
  12209 Carbonic anhydrase XII 100 10000 0.010 66 0.66
  25 Glucocorticoid receptor 100 10000 0.010 87 0.87
  36 Progesterone receptor 100 10000 0.010 78 0.78
  43 β-2 adrenergic receptor 100 10000 0.010 94 0.94
  219 Muscarinic acetylcholine receptor M3 100 10000 0.010 94 0.94
  130 Dopamine receptor D3 100 10000 0.010 92 0.92
  105 Serotonin 1d (5-HT1d) receptor 100 10000 0.010 66 0.66
  11336 Neuropeptide Y receptor type 5 100 10000 0.010 77 0.77
  20174 G protein-coupled receptor 44 100 10000 0.010 77 0.77
  126 Cyclooxygenase-2 100 10000 0.010 88 0.88
  11225 Renin 100 10000 0.010 81 0.81
  12252 β-secretase 1 100 10000 0.010 93 0.93
  11682 Glycine transporter 1 100 10000 0.010 76 0.76
  134 Vasopressin V1a receptor 100 10000 0.010 87 0.87
  116 Oxytocin receptor 100 10000 0.010 64 0.64
  11265 Somatostatin receptor 5 100 10000 0.010 59 0.59
  10475 Neuropeptide Y receptor type 1 100 10000 0.010 45 0.45
  12679 C5a anaphylatoxin chemotactic receptor 100 10000 0.010 45 0.45
  10579 C-C chemokine receptor type 4 100 10000 0.010 64 0.64
  11575 C-C chemokine receptor type 2 100 10000 0.010 80 0.80
  18061 Sodium channel protein type IX α subunit 100 10000 0.010 62 0.62
  237 Leukotriene A4 hydrolase 100 10000 0.010 65 0.65
  276 Phosphodiesterase 4A 100 10000 0.010 70 0.70
  11534 Cathepsin S 100 10000 0.010 91 0.91
  10198 Voltage-gated potassium channel subunit Kv1.5 100 10000 0.010 69 0.69
  10498 Cathepsin L 100 10000 0.010 90 0.90
  12911 Cytochrome P450 2C9 100 10000 0.010 96 0.96
  12968 Orexin receptor 2 100 10000 0.010 36 0.36
  100579 Nicotinic acid receptor 1 100 10000 0.010 70 0.70
  100126 Serine/threonine-protein kinase B-raf 100 10000 0.010 78 0.78
  10378 Cathepsin B 100 10000 0.010 83 0.83
  10417 P2X purinoceptor 7 100 10000 0.010 65 0.65
  10752 Inhibitor of nuclear factor κ B kinase β subunit 100 10000 0.010 64 0.64
  10773 Interleukin-8 receptor B 100 10000 0.010 55 0.55
  11631 Sphingosine 1-phosphate receptor Edg-1 100 10000 0.010 77 0.77
  10927 Urotensin II receptor 100 10000 0.010 59 0.59
  11085 Melatonin receptor 1B 100 10000 0.010 71 0.71
  11442 Liver glycogen phosphorylase 100 10000 0.010 55 0.55
  11279 Metabotropic glutamate receptor 1 100 10000 0.010 65 0.65
  11488 Estradiol 17- β-dehydrogenase 3 100 10000 0.010 47 0.47
  12840 Macrophage colony stimulating factor receptor 100 10000 0.010 81 0.81
  1. List of 88 targets with data set origin, target ID, target description, number of actives (A), number of decoys (D), ratio actives/decoys (A/D), number of Bemis-Murcko scaffolds (BMS) found in the actives, and ratio BMS/actives (B/A).