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Virtual screening for high affinity guests for synthetic supramolecular receptors

The protein/ligand docking software GOLD, which was originally developed for drug discovery, has been used in a virtual screen to identify small molecules that bind with extremely high affinities (K ≈ 10(7) M(–1)) in the cavity of a cubic coordination cage in water. A scoring function was developed...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Cullen, William, Turega, Simon, Hunter, Christopher A., Ward, Michael D.
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5489031/
https://ncbi.nlm.nih.gov/pubmed/28706666
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc00534e
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