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