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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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| Publicado no: | Chem Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2015
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| 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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