Chemical space
From Wikipedia, the free encyclopedia
Chemical space is the space spanned by all possible (i.e. energetically stable) stoichiometrical combinations of electrons and atomic nuclei and topologies (isomers) in molecules. Chemical reactions allow to go from one molecule to another thereby moving 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 it seems quite unlikely that the mankind will be ever able to create all those molecules by knowing that only 27,000,000 molecules have been registered (and been made) so far.
[edit] See also
[edit] References
- P. Kirkpatrick and C. Ellis, Chemical space, Nature Reviews Drug Discovery, 2004, 432, 823-865. Nature article series.
- R. Lahana: How many leads from HTS?. Drug Discovery Today, 1999, 4, 447-448.DOI:10.1016/S1359-6446(99)01393-8
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