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Assessing hERG1 Blockade from Bayesian Machine Learning Optimized Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

Drug-induced cardiotoxicity is a potentially lethal and yet one of the most common side effects with the drugs in clinical use. Most of the drug-induced cardiotoxicity is associated with an off-target pharmacological blockade of K(+) currents carried out by the cardiac Human-Ether-a-go-go-Related (h...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Mousaei, Mahdi, Kudaibergenova, Meruyert, MacKerell, Alexander D., Noskov, Sergei
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7839320/
https://ncbi.nlm.nih.gov/pubmed/33196188
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01065
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