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...

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Udgivet i:J Med Chem
Main Authors: van Zundert, Gydo C.P., Hudson, Brandi M., de Oliveira, Saulo H.P., Keedy, Daniel A., Fonseca, Rasmus, Heliou, Amelie, Suresh, Pooja, Borrelli, Kenneth, Day, Tyler, Fraser, James S., van den Bedem, Henry
Format: Artigo
Sprog:Inglês
Udgivet: 2018
Fag:
Article
Online adgang: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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