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# CITATION.cff file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "admetshiny" in publications use:'
type: software
license: MIT
title: 'admetshiny: Interactive ADMET and Drug-Likeness Analysis of Small Molecules'
version: 1.0.0
doi: 10.32614/CRAN.package.admetshiny
abstract: 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.
authors:
- family-names: Garcia Cevallos
  given-names: Xavier Clemente
  email: xgarcia@unicauca.edu.co
  orcid: https://orcid.org/0000-0002-3284-2363
repository: https://xavierclementegarcia.r-universe.dev
repository-code: https://github.com/xavierclementegarcia/admetshiny
commit: afef5a60e3538c361928bcd8ad33dddbb2724429
url: https://github.com/xavierclementegarcia/admetshiny
date-released: '2026-08-29'
contact:
- family-names: Garcia Cevallos
  given-names: Xavier Clemente
  email: xgarcia@unicauca.edu.co
  orcid: https://orcid.org/0000-0002-3284-2363