admetshiny (Q7368974)

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.