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Table 2 The categories and cut-offs for MFP, NN and DGA

From: HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm

Category

MFP

NN

DGA

1

[0.9, 1.0]

[0, 0.0076)

[0, 0.0098)

2

[0.8, 0.9)

[0.0076, 0.0152)

[0.0098, 0.0196)

3

[0.7, 0.8)

[0.0152, 0.0228)

[0.0196, 0.0294)

4

[0.6, 0.7)

[0.0228, 0.0304)

[0.0294, 0.0392)

5

[0.5, 0.6)

[0.0304, 0.0380)

[0.0392, 0.0490)

6

< 0.5

≥ 0.0380

≥ 0.0490

  1. The smaller the category number, the better the expected match. The first three categories capture the 44 matches of Figure 4.
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Journal of Cheminformatics

ISSN: 1758-2946

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