Type: Package
Package: admetshiny
Title: Interactive ADMET and Drug-Likeness Analysis of Small Molecules
Version: 1.0.0
Date: 2026-08-29
Authors@R: 
    person("Xavier Clemente", "Garcia Cevallos", , "xgarcia@unicauca.edu.co", role = c("aut", "cre"),
           comment = c(ORCID = "0000-0002-3284-2363"))
Maintainer: Xavier Clemente Garcia Cevallos <xgarcia@unicauca.edu.co>
Description: 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.
License: MIT + file LICENSE
URL: https://github.com/xavierclementegarcia/admetshiny
BugReports: https://github.com/xavierclementegarcia/admetshiny/issues
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
VignetteBuilder: knitr
Config/roxygen2/version: 8.1.0
Encoding: UTF-8
SystemRequirements: Java (>= 8); only required for the optional
        CDK-based descriptor calculation (rcdk) module.
NeedsCompilation: no
Packaged: 2026-09-22 06:11:21 UTC; XavierPC
Author: Xavier Clemente Garcia Cevallos [aut, cre] (ORCID:
    <https://orcid.org/0000-0002-3284-2363>)
Repository: CRAN
Date/Publication: 2026-09-30 11:30:02 UTC
