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Table 1 LigCSRre 3D superimposability and enrichment performance

From: Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity

 

CDK2

FXa

NA

RNAse

TK

All

3D sup.

0.61

0.58

0.73

0.76

0.73

0.71

Enrichment

      

1%

0.28

0.20

0.68

1.0

0.43

0.52

3%

0.40

0.27

0.80

1.0

0.55

0.60

5%

0.44

0.30

0.82

1.0

0.63

0.64

10%

0.49

0.42

0.89

1.0

0.73

0.71

  1. For 5 families of active compounds, we present the LigCSRre performance reached for 3D superimposability and for enrichment at various thresholds.
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BMC Bioinformatics

ISSN: 1471-2105

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