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Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of the dopamine D3 receptor. The compounds are c...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6768453/ https://www.ncbi.nlm.nih.gov/pubmed/31568493 http://dx.doi.org/10.1371/journal.pone.0222902 |