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Table 3 Dimorphite-DL accuracy at physiological pH (6.4–8.4) for five common moieties

From: Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules

 

Correct (%)

Excess (%)

Incorrect (%)

Amine (1°, 2°, and 3°)

26.9 ± 3.0

73.1 ± 3.0

0.0 ± 0.0

Carboxylic acid

100.0 ± 0.0

0.0 ± 0.0

0.0 ± 0.0

Phenol

33.7 ± 3.8

66.3 ± 3.8

0.0 ± 0.0

Benzoic acid

100.0 ± 0.0

0.0 ± 0.0

0.0 ± 0.0

Sulfonamide

37.1 ± 11.6

62.9 ± 11.6

0.0 ± 0.0

  1. Mean ± standard-deviation percentages were calculated using three-fold cross validation. The pKa precision factor (n) is 1.0. Additional file 1: Tables S2, S3, and S4 report similar accuracy measures for additional moieties, rangepH, and n
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Journal of Cheminformatics

ISSN: 1758-2946

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