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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