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Table 2 Summary statistics for 3-D similarity over all biologically tested compounds.

From: PubChem3D: Biologically relevant 3-D similarity

     

% Cumulative pair counta

 

Mean (μ)

Std. Dev.(σ)

μ + σ

μ + 2σ

μ + σ

μ + 2σ

STST-opt

0.54

0.10

0.64

0.74

85%

98%

CTST-opt

0.07

0.05

0.12

0.17

86%

96%

ComboTST-opt

0.62

0.13

0.75

0.88

87%

97%

STCT-opt

0.41

0.11

0.52

0.63

85%

97%

CTCT-opt

0.18

0.06

0.24

0.30

87%

96%

ComboTCT-opt

0.59

0.14

0.73

0.87

85%

96%

  1. Statistics of the similarity scores for 269,734,474,855 conformer pairs arising from all unique combinations of 734,486 CIDs tested in at least one bioassay archived in the PubChem BioAssay database. a% Cumulative count of the conformer pairs whose similarity scores are equal to or less than μ + σ or μ + 2σ.
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Journal of Cheminformatics

ISSN: 1758-2946

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