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

Table 2 Dimorphite-DL accuracy

pK_a 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

The percentage of molecules that are correctly/excessively/incorrectly protonated at different pK_a 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

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