Chemical Space

View of a chemical space; The projection of a 42-dimensional property space of 5 virtually generated substance libraries with the help of a principal component analysis is shown. The color coding reflects the number of ring atoms in the molecule.

With chemical space (Engl. Literally means "chemical space", the German translation is not common) is meant the totality of all molecules that exist or can be prepared. The Chemical Space is estimated at ^10,440 molecules that are thermodynamically stable. In drug research, Chemical Space denotes the total number of possible molecules that can be used as drugs . Based on a maximum molecular mass for drugs of 600 g · mol ^−1, it is assumed that the total number is 10 ⁶⁰ . The Chemical Space is used to compare the number of substances synthesized to date of around 126 million with the maximum possible number of substances that can be synthesized.

Individual evidence

1. ↑ J.-L. Reymond, M. Awale: Exploring chemical space for drug discovery using the chemical universe database. . In: ACS Chem. Neurosci. . 3, No. 9, 2012, pp. 649-657. doi : 10.1021 / cn3000422 . PMID 23019491 .
2. ↑ Combinatorial Library Methods and ... - Google Book Search ( English ) books.google.de. Retrieved April 29, 2008.
3. ↑ Nature Insight - Chemical space ( English ) www.nature.com. Retrieved April 29, 2008.
4. ↑ A Pharmacology Primer: Theory ... - Google Book Search ( English ) books.google.de. Retrieved April 29, 2008.
5. ↑ CAS Databases - CAS REGISTRY, Substance Information ( English ) www.cas.org. Archived from the original on May 11, 2012. Info: The archive link was inserted automatically and has not yet been checked. Please check the original and archive link according to the instructions and then remove this notice. Retrieved January 18, 2017.