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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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| Опубликовано в: : | J Comput Aided Mol Des |
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| Главные авторы: | , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Springer International Publishing
2016
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4802000/ https://ncbi.nlm.nih.gov/pubmed/26860111 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9898-z |
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