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Concept
Chemical database
Summary
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data.
Bioactivity databases correlate structures or other chemical information to bioactivity results taken from bioassays in literature, patents, and screening programs.
Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae). While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage. Small molecules (also called ligands in drug design applications), are usually represented using lists of atoms and their connections. Large molecules such as proteins are however more compactly represented using the sequences of their amino acid building blocks.
Large chemical databases for structures are expected to handle the storage and searching of information on millions of molecules taking terabytes of physical memory.
Chemical literature databases correlate structures or other chemical information to relevant references such as academic papers or patents. This type of database includes STN, Scifinder, and Reaxys. Links to literature are also included in many databases that focus on chemical characterization.
Crystallographic databases store X-ray crystal structure data. Common examples include Protein Data Bank and Cambridge Structural Database.
NMR spectra databases correlate chemical structure with NMR data. These databases often include other characterization data such as FTIR and mass spectrometry.
Most chemical databases store information on stable molecules but in databases for reactions also intermediates and temporarily created unstable molecules are stored. Reaction databases contain information about products, educts, and reaction mechanisms.
Thermophysical data are information about
phase equilibria including vapor–liquid equilibrium, solubility of gases in liquids, liquids in solids (SLE), heats of mixing, vaporization, and fusion.
Official source
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