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Can Relative Binding Free Energy Predict Selectivity of Reversible Covalent Inhibitors?

Reversible covalent inhibitors have many clinical advantages over noncovalent or covalent drugs. However, apart from selecting a warhead, substantial efforts in design and synthesis are needed to optimize noncovalent interactions to improve target-selective binding. Computational prediction of bindi...

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Detalhes bibliográficos
Publicado no:J Am Chem Soc
Principais autores: Chatterjee, Payal, Botello-Smith, Wesley M., Zhang, Han, Qian, Li, Alsamarah, Abdelaziz, Kent, David, Lacroix, Jerome J., Baudry, Michel, Luo, Yun
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5729052/
https://ncbi.nlm.nih.gov/pubmed/29124934
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.7b08938
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