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

Swapnil Chavan, Ahmed Abdelaziz, Jesper G. Wiklander, Ian A. Nicholls
2016 Journal of Computer-Aided Molecular Design  
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