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The SAMPL4 host–guest blind prediction challenge: an overview

Prospective validation of methods for computing binding affinities can help assess their predictive power and thus set reasonable expectations for their performance in drug design applications. Supramolecular host–guest systems are excellent model systems for testing such affinity prediction methods...

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Main Authors: Muddana, Hari S., Fenley, Andrew T., Mobley, David L., Gilson, Michael K.
Formato: Artigo
Idioma:Inglês
Publicado: 2014
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4053502/
https://ncbi.nlm.nih.gov/pubmed/24599514
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9735-1
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