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: 2026-10-01 11:08:00 UTC; root
Author: Xavier Clemente Garcia Cevallos [aut, cre] (ORCID:
        <https://orcid.org/0000-0002-3284-2363>)
Config/pak/sysreqs: cmake make default-jdk libicu-dev libpng-dev
        libuv1-dev libxml2-dev libssl-dev zlib1g-dev
Repository: https://xavierclementegarcia.r-universe.dev
Date/Publication: 2026-09-30 13:55:08 UTC
RemoteUrl: https://github.com/cran/admetshiny
RemoteRef: HEAD
RemoteSha: afef5a60e3538c361928bcd8ad33dddbb2724429