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. Author manuscript; available in PMC: 2020 Jun 11.
Published in final edited form as: J Chem Inf Model. 2009 Dec;49(12):2801–2812. doi: 10.1021/ci900289x

Table 4.

Performance for pKa Range 5.4–9.4; Programs Sorted Alphabetically

program number handled predicted excellently (ADa ≤ 0.1) predicted well (0.1 < AD ≤ 0.5) predicted poorly (1.0 < AD ≤ 2.0) predicted awfully (AD > 2.0) r25.4–9.4 MADb
ACD/pKa DB 116 25 51   9   4 0.574 0.504
ADME Boxes 115 33 60   8   5 0.682 0.452
ADMET Predictor 116 14 53 15   8 0.350 0.744
Epik 114   9 29 39   9 0.403 0.979
Jaguar   84 10 16 20   9 0.422 1.044
Marvin 116 10 35 35   8 0.374 0.961
Pallas pKalc 115 21 45 19   6 0.469 0.680
Pipeline Pilot 114 35 30 28 10 0.422 0.762
SPARC 108   7 30 27 10 0.479 0.876
a

AD: absolute deviation.

b

MAD: mean absolute deviation.