Worth the weight: Sub-Pocket EXplorer (SubPEx), a weighted-ensemble method to enhance binding-pocket conformational sampling

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Structure-based virtual screening (VS) is an effective method for identifying potential small-molecule ligands, but traditional VS approaches consider only a single binding-pocket conformation. Consequently, they struggle to identify ligands that bind to alternate conformations. Ensemble docking hel...

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Detalles Bibliográficos
Autores principales: Hellemann, Erich, Durrant, Jacob D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10214482/
https://www.ncbi.nlm.nih.gov/pubmed/37251500
http://dx.doi.org/10.1101/2023.05.03.539330

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10214482/
https://www.ncbi.nlm.nih.gov/pubmed/37251500
http://dx.doi.org/10.1101/2023.05.03.539330

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