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Table 6 awROCE and AUC results of FieldScreen and the 4D FAPOA

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

 

FieldScreen

4D FAPOA

data set

awROCE5%

AUC

awROCE5%

AUC

ACE

4.7

0.67

12.2

0.88

AChE

7.3

0.76

7.6

0.75

CDK2

0.8

0.47

3.5

0.77

COX2

10.4

0.92

11.9

0.89

EGFr

9.5

0.84

18.0

0.99

FXa

5.4

0.74

3.2

0.64

HIVRT

5.1

0.70

2.3

0.58

InhA

6.5

0.71

7.8

0.66

P38

0.5

0.33

3.1

0.68

PDE5

4.8

0.66

3.6

0.69

PDGFrb

3.8

0.29

4.9

0.66

SRC

2.5

0.45

2.7

0.51

VEGFr2

3.5

0.48

3.2

0.67

mean

4.98

0.62

6.5

0.72

avg. rank

1.69

1.62

1.31

1.38

  1. The approaches were evaluated on awROCE5% and AUC results of FieldScreen [45] and the 4D FAPOA.
  2. The approaches were evaluated on the 13 filtered DUD data sets that entail at least 15 different chemotypes in the active data set. Bold values indicate the best results with respect to the corresponding metric and data set. The last two lines contain the average performance and average rank of each approach.
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Journal of Cheminformatics

ISSN: 1758-2946

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