Skip to main content

Table 4 Relative enrichment factors and chemotype discovery of pharmacophore-based approaches and the 4D FAPOA.

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

  TopPPHist Flexophore 4D FAPOA
target REF1% Chem1% REF1% Chem1% REF1% Chem1%
ACE 65.01 8 75.84 8 75.84 5
AChe 57.54 4 55.04 3 57.53 4
ADA 0.0 0 0.0 0 41.41 1
ALR2 9.79 1 9.79 1 19.59 1
AmpC 74.35 1 86.74 1 99.13 1
AR 44.4 2 27.32 1 68.19 1
CDK2 23.52 4 23.52 3 41.94 4
COMT 20.88 1 20.88 1 62.63 1
COX-1 21.39 1 64.17 4 64.1 4
COX-2 69.66 9 96.79 7 99.16 13
DHFR 96.86 4 91.03 9 91.16 6
EGFr 70.56 2 73.6 12 97.14 13
ERagonist 45.66 2 41.86 5 72.05 3
ERantagonist 47.07 2 26.9 2 47.07 1
FGFr1 0.0 0 12.92 0 10.71 4
FXa 5.1 1 23.78 4 8.49 2
GART 10.99 0 10.99 0 10.88 0
GPB 72.99 3 36.5 3 96.7 3
GR 26.47 1 26.47 3 36.36 3
HIVPR 4.78 0 4.78 0 0.0 0
HIVRT 38.49 2 38.49 3 38.41 2
HMGR 66.05 1 99.08 2 99.14 2
HSP90 99.6 2 69.72 2 98.43 2
InhA 86.52 5 95.47 6 95.47 6
MR 0.0 0 0.0 0 77.04 1
NA 31.2 1 20.8 1 57.2 1
P38 0.0 0 22.27 1 20.85 1
PARP 7.22 1 14.43 2 0.0 0
PDE5 58.45 2 58.45 1 96.85 3
PNP 28.14 2 93.81 4 55.3 3
PPAR γ 87.28 0 96.63 0 87.45 0
PR 0.0 0 9.45 1 37.45 1
RXR α 12.99 1 77.92 1 51.95 1
SAHH 58.01 1 36.26 1 79.77 1
SRC 1.96 1 0.0 0 7.72 2
TK 32.86 1 54.76 2 43.81 1
trypsin 5.95 0 5.95 0 5.84 1
mean 37.34 1.78 43.31 2.54 55.48 2.65
avg. rank 2.35 2.30 2.04 1.93 1.61 1.80
  1. Relative enrichment factors and number of discovered chemotypes of two different pharmacophore-based approaches and the 4D FAPOA. The last two rows contain the mean value and the average rank of the corresponding approach. Bold values indicate the best result with respect to the target and metric.