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pK measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
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High-throughput pKa screening and prediction amenable for ADME profiling.
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Acid-base dissociation constants of 2,2'-bipyridyl in mixed protic solvents.
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pKa prediction using group philicity.
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A reliable and efficient first principles-based method for predicting pKa values. 4. Organic bases.
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Interpretable Deep-Learning p Prediction for Small Molecule Drugs via Atomic Sensitivity Analysis.
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Biopharmaceutical profiling of anti-infective sanggenons from root bark for inhalation administration.
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Potentiometric Determination of Acid Dissociation Constants (p ) for an Anticancer Pyrrole-Imidazole Polyamide.
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本文引用的文献

1
Overview of the SAMPL6 pK challenge: evaluating small molecule microscopic and macroscopic pK predictions.
J Comput Aided Mol Des. 2021 Feb;35(2):131-166. doi: 10.1007/s10822-020-00362-6. Epub 2021 Jan 4.
2
Holistic Prediction of the pK in Diverse Solvents Based on a Machine-Learning Approach.
Angew Chem Int Ed Engl. 2020 Oct 19;59(43):19282-19291. doi: 10.1002/anie.202008528. Epub 2020 Aug 25.
3
Experimental and pK prediction aspects of tautomerism of drug-like molecules.
Drug Discov Today Technol. 2018 Jul;27:59-64. doi: 10.1016/j.ddtec.2018.06.006. Epub 2018 Jun 27.
5
Chemo- and Regioselective Lysine Modification on Native Proteins.
J Am Chem Soc. 2018 Mar 21;140(11):4004-4017. doi: 10.1021/jacs.7b12874. Epub 2018 Mar 8.
6
Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.
J Chem Theory Comput. 2017 Dec 12;13(12):5933-5944. doi: 10.1021/acs.jctc.7b00875. Epub 2017 Nov 22.
7
Progress in the prediction of pKa values in proteins.
Proteins. 2011 Dec;79(12):3260-75. doi: 10.1002/prot.23189. Epub 2011 Oct 15.
8
Poisson-Boltzmann continuum-solvation models: applications to pH-dependent properties of biomolecules.
Mol Biosyst. 2011 Nov;7(11):2923-49. doi: 10.1039/c1mb05170a. Epub 2011 Aug 19.
9
Continuous surface charge polarizable continuum models of solvation. I. General formalism.
J Chem Phys. 2010 Mar 21;132(11):114110. doi: 10.1063/1.3359469.
10
In silico pKa prediction and ADME profiling.
Chem Biodivers. 2009 Nov;6(11):1812-21. doi: 10.1002/cbdv.200900153.

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