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Evaluation of pKa estimation methods on 211 druglike compounds

John Manchester1, Grant Walkup, Olga Rivin

  • 1Infection Discovery, AstraZeneca R&D Boston, 35 Gatehouse Drive, Waltham, Massachusetts 02451, USA. john.manchester@astrazeneca.com

Journal of Chemical Information and Modeling
|March 16, 2010
PubMed
Summary

Accurate pK(a) prediction for druglike compounds is crucial. Capillary electrophoresis determined experimental pK(a) values, finding ACD, Marvin, and MoKa performed similarly, outperforming Epik and Pipeline Pilot.

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