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Table 2 Summary of the results from 33 pairs of similar compounds with high consensus from 143 experts using the original fingerprint set and the reduced fingerprint set

From: Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach

Scheme

Fingerprints

Mean

Std. dev.

\(\ge 0.8^a\)

\(\ge 0.7^b\)

min \(\hbox {sim}^c\)

MACCS

Original

0.8724

0.1308

24

31

0.4686

MACCS

\(\hbox {reduced}^d\)

0.8794

0.1229

28

31

0.5000

Pubchem

Original

0.9163

0.0809

29

32

0.6970

Pubchem

Reduced

0.9187

0.0750

29

33

0.7402

  1. \(^a\)The number of instances in which the similarity score is greater than or equal to 0.8.
  2. \(^b\)The number of instances in which the similarity score is greater than or equal to 0.7.
  3. \(^c\)The minimum similarity score among the 33 pairs.
  4. \(^d\)The reduced fingerprint set using 0.3 as the threshold
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Journal of Cheminformatics

ISSN: 1758-2946

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