An inferential model for small molecule inhibition of the human Ether-à-go-go channel. http://jakeallensmith.com/projects/herg-inhibition/
- Build an inferential model to identify molecular properties contributing to inhibition of the human Ether-à-go-go (hERG) ion channel.
- Generate an interactive visualization of the modeling process.
- hERG assay data collected from the PubChem bioassay repository (https://pubchem.ncbi.nlm.nih.gov/bioassay/588834).
- Molecular descriptors calculated using RDKit and KNIME-CDK.
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app.R
An R Shiny application producing an interactive visualization of the model fitting process. -
hERG_descriptors.csv
The primary dataset. -
hERG_validation_descriptors.csv
An independent test dataset. -
model_selection.Rmd
Variable selection and model cross-validation. -
potency_model.Rmd
A secondary analysis fitting a predictive model for hERG IC50. -
validation.Rmd
Validation of the model against the test set. -
writeup.Rmd
A final report.