A k-nearest neighbor classification of hERG K(+) channel blockers

A series of 172 molecular structures that block the hERG K(+) channel were used to develop a classification model where, initially, eight types of PaDEL fingerprints were used for k-nearest neighbor model development. A consensus model constructed using Extended-CDK, PubChem and Substructure count f...

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Detalles Bibliográficos
Autores principales: Chavan, Swapnil, Abdelaziz, Ahmed, Wiklander, Jesper G., Nicholls, Ian A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4802000/
https://www.ncbi.nlm.nih.gov/pubmed/26860111
http://dx.doi.org/10.1007/s10822-016-9898-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4802000/
https://www.ncbi.nlm.nih.gov/pubmed/26860111
http://dx.doi.org/10.1007/s10822-016-9898-z

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