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. |
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| 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 |
| ISSN: | 0920654X |
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| DOI: | 10.1007/s10822-020-00362-6 |
