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"Overview of the SAMPL6 pKa challenge: evaluating small molecule ..."

Mehtap Isik et al. (2021)

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DOI: 10.1007/S10822-020-00362-6

access: closed

type: Journal Article

metadata version: 2022-03-16

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Mehtap Isik, Ariën S. Rustenburg, Andrea Rizzi, Marilyn R. Gunner, David L. Mobley, John D. Chodera:
Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions. J. Comput. Aided Mol. Des. 35(2): 131-166 (2021)

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