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Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

[Image: see text] Binding selectivity is a requirement for the development of a safe drug, and it is a critical property for chemical probes used in preclinical target validation. Engineering selectivity adds considerable complexity to the rational design of new drugs, as it involves the optimizatio...

詳細記述

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書誌詳細
出版年:J Am Chem Soc
主要な著者: Aldeghi, Matteo, Heifetz, Alexander, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
フォーマット: Artigo
言語:Inglês
出版事項: American Chemical Society 2016
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC5253712/
https://ncbi.nlm.nih.gov/pubmed/28009512
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.6b11467
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