Interactive ADMET and Drug-Likeness Analysis of Small Molecules

---

Documentation for package ‘admetshiny’ version 1.0.0

• DESCRIPTION file.
• User guides, package vignettes and other documentation.

Help Pages

admetshiny-package	admetshiny: Interactive ADMET and Drug-Likeness Analysis
admetshiny	admetshiny: Interactive ADMET and Drug-Likeness Analysis
applyFilters	Apply drug-likeness filters in sequence
apply_palette	Apply a colour palette to a ggplot object
calcCDKDescriptors	Calculate molecular descriptors with CDK
computeADMETProperties	Compute BOILED-Egg ADMET properties
computeViolationColumns	Compute drug-likeness violation columns
eganFilter	Egan drug-likeness filter
generateReport	Generate an ADMETShiny report from the R console
getSmilesFromIdentifiers	Retrieve canonical SMILES from PubChem
ghoseFilter	Ghose drug-likeness filter
lipinskiFilter	Lipinski Rule-of-Five filter
mapADMETColumns	Map user columns to standard ADMET schema
mapCDKDescriptors	Map CDK descriptors to the application's standard schema
mueggeFilter	Muegge drug-likeness filter
palette_selector_ui	Colour palette selector UI element
plotBoiledEgg	BOILED-Egg plot
plotClusterHeatmap	Cluster heatmap with dendrogram
plotCorrHeatmap	Correlation heatmap of physicochemical properties
plotHistogramCustom	Custom histogram
plotLogP	LogP distribution histogram
plotMW	Molecular weight distribution histogram
plotParallel	Parallel coordinates plot
plotPCA	Principal Component Analysis (PCA) chemical space plot
plotRadar	Radar plot of physicochemical profile
plotTanimoto	Tanimoto / AGNES structural similarity dendrogram
plotTPSA	TPSA distribution histogram
plotTSNE	t-SNE chemical space plot
plotUMAP	UMAP chemical space plot
plotViolin	Violin plot
run_app	Launch the ADMETShiny application
veberFilter	Veber drug-likeness filter