Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study

BACKGROUND: Distinguishing active from inactive compounds is one of the crucial problems of molecular docking, especially in the context of virtual screening experiments. The randomization of poses and the natural flexibility of the protein make this discrimination even harder. Some of the recent ap...

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Detalles Bibliográficos
Autores principales: Mordalski, Stefan, Witek, Jagna, Smusz, Sabina, Rataj, Krzysztof, Bojarski, Andrzej J
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420846/
https://www.ncbi.nlm.nih.gov/pubmed/25949744
http://dx.doi.org/10.1186/s13321-015-0062-x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420846/
https://www.ncbi.nlm.nih.gov/pubmed/25949744
http://dx.doi.org/10.1186/s13321-015-0062-x

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