Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography

[Image: see text] Fragment-based drug discovery has led to six approved drugs, but the small sizes of the chemical fragments used in such methods typically result in only weak interactions between the fragment and its target molecule, which makes it challenging to experimentally determine the three-...

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Detalles Bibliográficos
Autores principales: Greisman, Jack B., Willmore, Lindsay, Yeh, Christine Y., Giordanetto, Fabrizio, Shahamadtar, Sahar, Nisonoff, Hunter, Maragakis, Paul, Shaw, David E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10170502/
https://www.ncbi.nlm.nih.gov/pubmed/37086179
http://dx.doi.org/10.1021/acs.jcim.3c00236

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10170502/
https://www.ncbi.nlm.nih.gov/pubmed/37086179
http://dx.doi.org/10.1021/acs.jcim.3c00236

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