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Table 2 Dimorphite-DL accuracy

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

pKa precision factor, n (standard deviation) Correct (%) Excess (%) Incorrect (%)
0.0 70.9 23.9 5.2
0.5 69.1 26.5 4.4
1.0 58.8 40.2 0.9
1.5 51.2 48.8 0.0
2.0 50.7 49.3 0.0
2.5 23.9 76.1 0.0
3.0 22.1 77.9 0.0
  1. The percentage of molecules that are correctly/excessively/incorrectly protonated at different pKa precision factors (n), at physiological pH (6.4–8.4). To generate these statistics, we considered all 1938 compounds in our primary set, as well as the 78 additional phosphate and phosphonate compounds described in the Additional file 1