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Chemical space is the space spanned by all possible (i.e. energetically stable) stoichiometric combinations of electrons and atomic nuclei and topologies (isomers) in molecules and also compounds in general. Chemical reactions allow us to move in chemical space. The mapping between chemical space and molecular properties is often not unique, meaning that there are usually more than one molecules which exhibit the same properties. Chemical space is being explored when carrying out material design or drug discovery.
It is assumed that the chemical space exceeds 1060 compounds and mankind will therefore never be able to create all those molecules. When calculating the mass needed for such a huge amount of molecules, it was found that there (probably) is not enough mass in the universe to form all the different molecules. It is also evident from the fact that only 27,000,000 molecules have been registered (and been made) so far.[citation needed] Systematic exploration of chemical space is possible by creating in silico databases of virtual molecules.[1][2]
See also
References
- ^ Fink T, Reymond J-L (2007). "Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery". J. Chem. Inf. Model. 47 (2): 342. doi:10.1021/ci600423u.
- ^ Van Deursen R, Reymond J-L (2007). "Chemical Space Travel". ChemMedChem 2 (5): 636. doi:10.1002/cmdc.200700021.
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