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Predicting hERG channel blockers with directed message passing neural networks

Compounds with human ether-à-go-go related gene (hERG) blockade activity may cause severe cardiotoxicity. Assessing the hERG liability in the early stages of the drug discovery process is important, and the in silico methods for predicting hERG channel blockers are actively pursued. In the present s...

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Detalles Bibliográficos
Autores principales:	Shan, Mengyi, Jiang, Chen, Chen, Jing, Qin, Lu-Ping, Qin, Jiang-Jiang, Cheng, Gang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8979305/ https://www.ncbi.nlm.nih.gov/pubmed/35425351 http://dx.doi.org/10.1039/d1ra07956e

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