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qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps
Proteins and ligands sample a conformational ensemble that governs molecular recognition, activity, and dissociation. In structure-based drug design, access to this conformational ensemble is critical to understand the balance between entropy and enthalpy in lead optimization. However, ligand confor...
Gardado en:
| Publicado en: | J Med Chem |
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| Main Authors: | , , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2018
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6820680/ https://ncbi.nlm.nih.gov/pubmed/30457858 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jmedchem.8b01292 |
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