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Rigorous Treatment of Multi-species Multi-mode Ligand-Receptor Interactions in 3D-QSAR: CoMFA Analysis of Thyroxine Analogs Binding to Transthyretin

For a rigorous analysis of the receptor-ligand binding, speciation of the ligands caused by ionization, tautomerism, covalent hydration, and dynamic stereoisomerism needs to be considered. Each species may bind in several orientations or conformations (modes), especially for flexible ligands and rec...

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Detalhes bibliográficos
Main Authors: Natesan, Senthil, Wang, Tiansheng, Lukacova, Viera, Bartus, Vladimir, Khandelwal, Akash, Balaz, Stefan
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3223556/
https://ncbi.nlm.nih.gov/pubmed/21476521
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci200055s
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