Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery

The lack of biologically relevant protein structures can hinder rational design of small molecules to target G protein-coupled receptors (GPCRs). While ensemble docking using multiple models of the protein target is a promising technique for structure-based drug discovery, model clustering and selec...

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Detalles Bibliográficos
Autores principales: McKay, Kyle, Hamilton, Nicholas B., Remington, Jacob M., Schneebeli, Severin T., Li, Jianing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9277106/
https://www.ncbi.nlm.nih.gov/pubmed/35847975
http://dx.doi.org/10.3389/fmolb.2022.879212

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9277106/
https://www.ncbi.nlm.nih.gov/pubmed/35847975
http://dx.doi.org/10.3389/fmolb.2022.879212

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