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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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Dettagli Bibliografici
Pubblicato in:J Comput Aided Mol Des
Autori principali: 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.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2018
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Accesso online: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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