admetshiny: Interactive ADMET and Drug-Likeness Analysis of Small Molecules
Provides an interactive Shiny application and a toolbox of
R functions for the management, calculation, filtering, visualization and
exploratory analysis of molecular descriptors and ADMET (Absorption,
Distribution, Metabolism, Excretion and Toxicity) properties of small
molecules. Computes descriptors locally via the Chemistry Development
Kit (CDK), and offers drug-likeness filters (Lipinski, Veber, Ghose,
Egan, Muegge), the BOILED-Egg model for gastrointestinal absorption
and blood-brain barrier permeability, a P-glycoprotein (P-gp, also
known as ATP-binding cassette sub-family B member 1, ABCB1) substrate
Random Forest classifier, Principal Component Analysis (PCA),
t-Distributed Stochastic Neighbor Embedding (t-SNE), Uniform Manifold
Approximation and Projection (UMAP), radar plots and Tanimoto /
AGglomerative NESting (AGNES) clustering to support compound
prioritization in early-stage drug discovery.
| Version: |
1.0.0 |
| Depends: |
R (≥ 3.5.0) |
| Imports: |
cluster, dplyr, DT, fingerprint, fmsb, GGally, ggplot2, ggrepel, graphics, grDevices, grid, magrittr, openxlsx, rcdk, rmarkdown, Rtsne, shiny, stats, tools, utils, uwot, viridisLite, webchem |
| Suggests: |
knitr, testthat |
| Published: |
2026-09-30 |
| DOI: |
10.32614/CRAN.package.admetshiny (may not be active yet) |
| Author: |
Xavier Clemente Garcia Cevallos
 [aut, cre] |
| Maintainer: |
Xavier Clemente Garcia Cevallos <xgarcia at unicauca.edu.co> |
| BugReports: |
https://github.com/xavierclementegarcia/admetshiny/issues |
| License: |
MIT + file LICENSE |
| URL: |
https://github.com/xavierclementegarcia/admetshiny |
| NeedsCompilation: |
no |
| SystemRequirements: |
Java (>= 8); only required for the optional
CDK-based descriptor calculation (rcdk) module. |
| Materials: |
README |
| CRAN checks: |
admetshiny results |
Documentation:
Downloads:
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