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Table 1 DUD data sets

From: 4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

  Filtered sets Original sets
target actives decoy actives decoys
ACE 46 1796 49 1797
AChE 99 3859 107 3891
ADA 23 927 39 927
ALR2 26 986 26 995
AmpC 21 786 21 786
AR 68 2848 79 2854
CDK2 47 2070 72 2074
COMT 11 468 11 468
COX-1 23 910 25 911
COX-2 212 12606 426 13289
DHFR 190 8350 410 8366
EGFr 365 10303 475 15996
ERagonist 63 2568 67 2570
ERantagonist 18 1058 39 1448
FGFr1 71 3462 120 4550
FXa 64 1633 146 5743
GART 8 155 40 879
GPB 52 2135 52 2947
GR 32 2585 78 2947
HIVPR 4 9 62 2038
HIVRT 34 1494 43 1519
HMGR 25 1423 35 3478
HSP90 23 975 37 979
InhA 57 2707 86 3266
MR 13 636 15 634
NA 49 1713 49 1874
P38 137 6779 454 9140
PARP 31 1350 35 1351
PDE5 26 1697 88 1977
PDGFrb 124 5603 170 5980
PNP 25 1036 49 1036
PPARγ 6 40 85 3117
PR 22 920 27 1041
RXR α 18 575 20 750
SAHH 33 1346 33 1346
SRC 98 5679 159 6319
thrombin 23 1148 72 2456
TK 22 891 22 891
trypsin 9 718 49 1664
VEGFr2 48 2712 88 2906
  1. Number of active and decoy compounds for the original and filtered DUD targets.