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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Detalles Bibliográficos
Autores principales: Natesan, Senthil, Subramaniam, Rajesh, Bergeron, Charles, Balaz, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3315360/
https://www.ncbi.nlm.nih.gov/pubmed/22280316
http://dx.doi.org/10.1021/jm201217q

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