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A k-nearest neighbor classification of hERG K+ channel blockers
2016
Journal of Computer-Aided Molecular Design
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A consensus model constructed using Extended-CDK, Pub-Chem and Substructure count fingerprint-based models was found to be a robust predictor of hERG activity. ...
channel were used to develop a classification model where, initially, eight types of PaDEL fingerprints were used for k-nearest neighbor model development. ...
into SVM binary QSAR Descriptors 2D PaDEL 2D and 3D MOE, 4D Physico-chemical property 2D and 3D MOE GRIND descriptors fingerprints fingerprints from MD based and geometry based descriptors and 4D derived ...
doi:10.1007/s10822-016-9898-z
pmid:26860111
pmcid:PMC4802000
fatcat:d46hd7shv5hopdnduyyxopw3vu