Chemical space

Chemical space is the space spanned by all possible (i.e. energetically stable) molecules and chemical compounds – that is, all stoichiometric combinations of electrons and atomic nuclei, in all possible topology isomers. Chemical reactions allow us to move in chemical space. The mapping between chemical space and molecular properties is often not unique, meaning that there can be multiple molecules which exhibit the same properties. Material design and drug discovery both involve the exploration of chemical space.

As of July 2009, there were 49,037,297 organic and inorganic substances registered with the Chemical Abstracts Service, indicating that they have been reported in the scientific literature.^[1] Systematic exploration of chemical space is possible by creating in silico databases of virtual molecules.^[2][3]

See also

• Cheminformatics
• Drug design

References

• Kirkpatrick, P.; C. Ellis (2004). "Chemical space". Nature 432 (432): 823–865. doi:10.1038/432823a. http://www.nature.com/nature/insights/7019.html. 
• Lahana, R. (1999). "How many leads from HTS?". Drug Discovery Today 4 (4): 447–448. doi:10.1016/S1359-6446(99)01393-8. PMID 10481138. 

1. ^ http://www.cas.org/cgi-bin/cas/regreport.pl
2. ^ 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. PMID 17260980. 
3. ^ Van Deursen R, Reymond J-L (2007). "Chemical Space Travel". ChemMedChem 2 (5): 636. doi:10.1002/cmdc.200700021. PMID 17366512.