A structure-based computational workflow to predict liability and binding modes of small molecules to hERG

Off-target interactions of drugs with the human ether-à-go-go related gene 1 (hERG1) channel have been associated with severe cardiotoxic conditions leading to the withdrawal of many drugs from the market over the last decades. Consequently, predicting drug-induced hERG-liability is now a prerequisi...

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Detalles Bibliográficos
Autores principales: Kalyaanamoorthy, Subha, Lamothe, Shawn M., Hou, Xiaoqing, Moon, Tae Chul, Kurata, Harley T., Houghton, Michael, Barakat, Khaled H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7530726/
https://www.ncbi.nlm.nih.gov/pubmed/33004839
http://dx.doi.org/10.1038/s41598-020-72889-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7530726/
https://www.ncbi.nlm.nih.gov/pubmed/33004839
http://dx.doi.org/10.1038/s41598-020-72889-5

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