Chemical Diversity Overview

Explore the chemical space of drug molecules using UMAP dimensionality reduction

Interactive UMAP Projection


About this visualization

This UMAP (Uniform Manifold Approximation and Projection) plot visualizes the chemical diversity of drug molecules from GUT-BASE dataset. Each point represents a molecule, positioned based on its molecular fingerprint similarity, calculated using tanimoto coefficient. Colors represent different chemical superclasses, calculated with Classyfire using ChemONT.

  • Colors indicate chemical superclass
  • Click on points to select individual drugs
  • Box select (drag) or lasso select (toolbar) for multiple drugs
  • Hover over points to see drug details and superclass
  • Zoom and pan to explore regions of interest

Drug Metadata


Molecule Information

Detailed information for the selected molecule

Please type a molecule name in the search bar.

Molecular Structure


Structural Information

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Experimental Metadata

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Biotransformation Plots

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Substructure Search Results

Molecules containing the specified substructure pattern

Substructure Search Results

Functional Group Results

Molecules containing the selected functional group

Functional Group Matches

Chemical Classification Search Results

Molecules belonging to the selected chemical classification

Classification Matches

Please select a molecule from the dropdown menu to view its information.
Enter a SMARTS pattern and click 'Search Substructures' to find matching molecules.
Select a functional group and click 'Search Functional Groups' to find matching molecules.
Select a chemical classification and click 'Search by Classification' to find matching molecules.
Select a status and click 'Search by Status' to filter molecules.

Mass Shift Analysis

Biotransformation plot for the selected mass shift value across all drugs and bacteria.

Please select a mass shift value from the sidebar to view its plot.

Mass Shift Plot

Presence of a bubble indicates a hit; no bubble = no hit. Bubble size is proportional to log2FC; colour corresponds to timepoint of observation.

Please select a bacterial species from the Species Search dropdown in the sidebar to view its taxonomic information.

Detailed taxonomic information for the selected species

Taxonomic Information

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Filtered Plots

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Bacterial Taxonomy Overview

How to use: The tree opens with Bacteroidota pre-expanded to species level. Click any phylum, class, order, family or genus node to expand or collapse that branch. When you reach a species node, click it to jump directly to its biotransformation plots and metadata.

Interactive Taxonomy Tree