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