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Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.

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Title: Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
Authors: Işık, Mehtap1,2, mehtap.isik.000@gmail.com, Rustenburg, Ariën S.1,3, Rizzi, Andrea1,4, Gunner, M. R.5, Mobley, David L.6, Chodera, John D.1
Source: Journal of Computer-Aided Molecular Design; Feb2021, Vol. 35 Issue 2, p131-166, 36p
Database: Applied Science & Technology Source
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DbLabel: Applied Science & Technology Source
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PubType: Academic Journal
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computer-Aided+Molecular+Design%22">Journal of Computer-Aided Molecular Design</searchLink>; Feb2021, Vol. 35 Issue 2, p131-166, 36p
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      – Type: doi
        Value: 10.1007/s10822-020-00362-6
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      – Code: eng
        Text: English
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        PageCount: 36
        StartPage: 131
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      – TitleFull: Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
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            NameFull: Işık, Mehtap
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            NameFull: Rustenburg, Ariën S.
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            NameFull: Rizzi, Andrea
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            NameFull: Gunner, M. R.
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            NameFull: Mobley, David L.
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            NameFull: Chodera, John D.
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            – D: 01
              M: 02
              Text: Feb2021
              Type: published
              Y: 2021
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              Value: 0920654X
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              Value: 35
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              Value: 2
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            – TitleFull: Journal of Computer-Aided Molecular Design
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