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Overview of the SAMPL6 host-guest binding affinity prediction challenge

Accurately predicting the binding affinities of small organic molecules to biological macro-molecules can greatly accelerate drug discovery by reducing the number of compounds that must be synthesized to realize desired potency and selectivity goals. Unfortunately, the process of assessing the accur...

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Dades bibliogràfiques
Publicat a:J Comput Aided Mol Des
Autors principals: Rizzi, Andrea, Murkli, Steven, McNeill, John N., Yao, Wei, Sullivan, Matthew, Gilson, Michael K., Chiu, Michael W., Isaacs, Lyle, Gibb, Bruce C., Mobley, David L., Chodera, John D.
Format: Artigo
Idioma:Inglês
Publicat: 2018
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6301044/
https://ncbi.nlm.nih.gov/pubmed/30415285
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0170-6
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