<?xml version="1.0" encoding="UTF-8"?>
<oai_dc:dc xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:title>Interactive ADMET and Drug-Likeness Analysis of Small Molecules</dc:title>
  <dc:title>R package admetshiny version 1.0.0</dc:title>
  <dc: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.</dc:description>
  <dc:type>Software</dc:type>
  <dc:relation>Depends: R (&gt;= 3.5.0)</dc:relation>
  <dc:relation>Imports: cluster, dplyr, DT, fingerprint, fmsb, GGally, ggplot2,
ggrepel, graphics, grDevices, grid, magrittr, openxlsx, rcdk,
rmarkdown, Rtsne, shiny, stats, tools, utils, uwot,
viridisLite, webchem</dc:relation>
  <dc:relation>Suggests: knitr, testthat</dc:relation>
  <dc:creator>Xavier Clemente Garcia Cevallos &lt;xgarcia@unicauca.edu.co&gt;</dc:creator>
  <dc:publisher>Comprehensive R Archive Network (CRAN)</dc:publisher>
  <dc:contributor>Xavier Clemente Garcia Cevallos [aut, cre] (ORCID:
    &lt;https://orcid.org/0000-0002-3284-2363&gt;)</dc:contributor>
  <dc:rights>MIT + file LICENSE (https://CRAN.R-project.org/package=admetshiny/LICENSE)</dc:rights>
  <dc:date>2026-09-30</dc:date>
  <dc:format>application/tgz</dc:format>
  <dc:identifier>https://CRAN.R-project.org/package=admetshiny</dc:identifier>
  <dc:identifier>doi:10.32614/CRAN.package.admetshiny</dc:identifier>
</oai_dc:dc>
