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Table 5 Average AUC of ROCSSC with multiple conformers and the 4D FAPOA

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

   ROCSSC   4D FAPOA AUC
target AUC1 AUC10 AUC100 AUC1000  
ACE 0.69 0.85 0.82 0.77 0.89
AChE 0.76 0.75 0.77 0.78 0.72
ADA 0.63 0.76 0.60 0.59 0.67
ALR2 0.45 0.47 0.49 0.50 0.63
AmpC 0.77 0.86 0.88 0.88 0.90
AR 0.81 0.80 0.79 0.79 0.89
CDK2 0.78 0.70 0.69 0.67 0.75
COMT 0.32 0.27 0.33 0.34 0.97
COX-1 0.62 0.62 0.58 0.57 0.63
COX-2 0.95 0.94 0.95 0.95 0.93
DHFR 0.68 0.45 0.91 0.89 0.99
EGFr 0.81 0.82 0.95 0.95 0.98
ERagonist 0.92 0.93 0.94 0.94 0.85
ERantagonist 0.94 0.97 0.98 0.98 0.92
FGFr1 0.53 0.61 0.51 0.45 0.63
FXa 0.61 0.49 0.66 0.64 0.62
GART 0.43 0.50 0.77 0.84 0.82
GPB 0.84 0.93 0.94 0.94 0.97
GR 0.81 0.81 0.77 0.76 0.92
HIVPR 0.71 0.61 0.58 0.61 0.21
HIVRT 0.71 0.71 0.72 0.71 0.56
HMGR 0.76 0.90 0.94 0.93 0.97
HSP90 0.69 0.71 0.66 0.64 0.86
InhA 0.72 0.81 0.78 0.79 0.69
MR 0.83 0.86 0.86 0.85 0.91
NA 0.97 0.96 0.97 0.97 0.97
P38 0.46 0.49 0.48 0.48 0.75
PARP 0.63 0.59 0.58 0.58 0.77
PDE5 0.68 0.58 0.59 0.56 0.78
PDGFrb 0.41 0.39 0.30 0.28 0.60
PNP 0.56 0.58 0.88 0.89 0.94
PPARγ 0.87 0.68 0.74 0.91 0.96
PR 0.74 0.73 0.68 0.69 0.94
RXR α 0.88 0.98 0.97 0.95 0.98
SAHH 0.96 0.96 0.98 0.98 0.98
SRC 0.51 0.50 0.39 0.34 0.53
thrombin 0.54 0.66 0.66 0.55 0.59
TK 0.68 0.84 0.88 0.89 0.87
trypsin 0.41 0.49 0.57 0.65 0.80
VEGFr2 0.61 0.54 0.44 0.39 0.64
avg. rank 3.55 3.26 2.96 3.2 2
  1. AUC values of ROCSSC (AUC(1)), ROCSSC on multiple conformer data sets (AUC(10), AUC(100), and AUC(1000)), and the 4D FAPOA on the original DUD data sets. The number in brackets indicates the number of sampled conformers. Bold values indicate the best results with respect to the data set. The last row contains the average rank of each approach on all 40 data sets with respect to the other approaches. ROCSSC results were taken from Venkatraman et al. [21]