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Binding Affinity Prediction for Ligands and Receptors Forming Tautomers and Ionization Species: Inhibition of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK2)
[Image: see text] Treatment of ionization and tautomerism of ligands and receptors is one of the unresolved issues in structure-based prediction of binding affinities. Our solution utilizes the thermodynamic master equation, expressing the experimentally observed association constant as the sum of p...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2012
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3315360/ https://ncbi.nlm.nih.gov/pubmed/22280316 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm201217q |
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