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

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Molecule Information

Detailed information for the selected molecule

Molecular Structure


Structural Information

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Experimental Metadata

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Biotransformation Bubble Plots

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Substructure Search Results

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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 chemical classification and click 'Search by Classification' to find matching molecules.
Select a status and click 'Search by Status' to filter molecules.

Bacteria Information

Detailed taxonomic information for the selected species

Taxonomic Information

Bacterial Taxonomy Overview

Explore the taxonomic hierarchy of bacteria in our database

Interactive Taxonomy Tree


Summary

This section provides a summary of the bacterial taxonomy.