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 fin...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
Springer International Publishing
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4802000/ |