Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors

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Virtual screening is a widely used tool for drug discovery, but its predictive power can vary dramatically depending on how much structural data is available. In the best case, crystal structures of a ligand-bound protein can help find more potent ligands. However, virtual screens tend to be less pr...

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Detalles Bibliográficos
Autores principales: Meller, Artur, De Oliveira, Saulo, Davtyan, Aram, Abramyan, Tigran, Bowman, Gregory R., van den Bedem, Henry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10151774/
https://www.ncbi.nlm.nih.gov/pubmed/37143823
http://dx.doi.org/10.3389/fmolb.2023.1171143
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