ChemMaps

ChemMaps maps chemical space and visualizes molecular descriptors to enable exploration of relationships among drugs and environmental chemicals.

Key Features:

• Comprehensive chemical collection: Includes over 8,000 drugs (approved, in development, or rejected) and more than 47,000 environmental chemicals.
• Integration with public datasets: Supports exploration of compounds from large public databases such as DrugBank, ChEMBL, and Tox21.
• Projection-based visualization: Visualizes molecular descriptors using advanced projection techniques.
• Precomputed descriptors: Provides molecular descriptors computed for compounds to enable direct visualization and analysis.

Scientific Applications:

• Drug discovery: Facilitates analysis of chemical relationships and compound similarity across approved and developmental drug sets.
• Environmental chemistry: Enables exploration of large collections of environmental chemicals for comparative analyses.
• Toxicology studies: Supports visualization and mining of chemical space relevant to toxicological profiling.
• Bioinformatics and computational chemistry: Aids large-scale chemical space analyses and mapping of molecular descriptor patterns.

Methodology:

Leverages advanced projection techniques to visualize molecular descriptors.