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Analysis of Complex Networks by Frank Emmert-Streib, Matthias Dehmer

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9.8 Chemical Databases and Resources

While it is always possible to generate sets of molecules computationally, it is often a lot more useful to work with molecules that have been experimentally observed or at least are available from some source. Databases that provide chemical data are:

  1. PubChem [106]: 18.4 million entries, contains pure and characterized chemical compounds.
  2. PDB ligands [107]: ligands and small molecules interacting with biopolymers.
  3. ChEBI [108]: chemical entities of biological interest.
  4. CCDC [109]: depositions of crystal structure data from X-ray and neutron diffraction studies, organic compounds, and metal–organic compounds.
  5. KEGG [110]: information on molecular interaction networks.

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