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Machine Learning Prediction of Allosteric Drug Activity from Molecular Dynamics

[Image: see text] Allosteric drugs have been attracting increasing interest over the past few years. In this context, it is common practice to use high-throughput screening for the discovery of non-natural allosteric drugs. While the discovery stage is supported by a growing amount of biological inf...

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Библиографические подробности
Опубликовано в: :J Phys Chem Lett
Главные авторы: Marchetti, Filippo, Moroni, Elisabetta, Pandini, Alessandro, Colombo, Giorgio
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2021
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC8154828/
https://ncbi.nlm.nih.gov/pubmed/33843228
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.1c00045
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