Computational Tool for Fast in silico Evaluation of hERG K(+) Channel Affinity

The development of a novel comprehensive approach for the prediction of hERG activity is herein presented. Software Phase has been used to derive a 3D-QSAR model, employing as alignment rule a common pharmacophore built on a subset of 22 highly active compounds (threshold Ki: 50 nM) against hERG K(+...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Chemi, Giulia, Gemma, Sandra, Campiani, Giuseppe, Brogi, Simone, Butini, Stefania, Brindisi, Margherita
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2017
Assuntos:
Chemistry
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5408157/
https://ncbi.nlm.nih.gov/pubmed/28503546
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2017.00007
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