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Table 3 Characteristics of the 163 training-set and 51 test-set molecules

From: The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation

 

Training-set

Test-set

Molecular weight

301 (100–500)

392 (150–1950)

Number of carbons

16 (5–26)

22 (0–86)

Number of heteroatoms

5 (1–11)

9 (3–52)

Number of rings

2 (0–5)

3 (0–11)

Number of aromatic rings

2 (0–4)

1 (0–3)

Number of stereocentres

1 (0–9)

1 (0–15)

  1. Each element of the table lists the median value, together with the corresponding range in brackets.
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Journal of Cheminformatics

ISSN: 1758-2946

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