Enrichment of Chemical Libraries Docked to Protein Conformational Ensembles and Application to Aldehyde Dehydrogenase 2

[Image: see text] Molecular recognition is a complex process that involves a large ensemble of structures of the receptor and ligand. Yet, most structure-based virtual screening is carried out on a single structure typically from X-ray crystallography. Explicit-solvent molecular dynamics (MD) simula...

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Detalles Bibliográficos
Autores principales: Wang, Bo, Buchman, Cameron D., Li, Liwei, Hurley, Thomas D., Meroueh, Samy O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4114474/
https://www.ncbi.nlm.nih.gov/pubmed/24856086
http://dx.doi.org/10.1021/ci5002026

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4114474/
https://www.ncbi.nlm.nih.gov/pubmed/24856086
http://dx.doi.org/10.1021/ci5002026

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