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Volume 91 Issue 17 | p. 28 | Concentrates
Issue Date: April 29, 2013

Map Charts Chemical Space

Mathematical algorithm capable of generating virtual molecules could help researchers discover new drugs and materials
Department: Science & Technology
News Channels: Nano SCENE, Biological SCENE, JACS In C&EN
Keywords: chemical space, drug discovery
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This map of the small-molecule universe shows known compounds from the PubChem database in colored areas; the white areas are parts of chemical space that are still unpopulated.
Credit: J. Am. Chem. Soc.
Map of small-molecule universe. White areas are parts of chemical space unpopulated with any compounds from the PubChem database.
 
This map of the small-molecule universe shows known compounds from the PubChem database in colored areas; the white areas are parts of chemical space that are still unpopulated.
Credit: J. Am. Chem. Soc.

A map covering the entire universe of possible small-molecule structures could, in the spirit of the Starship Enterprise, help researchers boldly go where none have gone before to discover new drugs and new materials. An algorithm to generate such maps has been created by a team led by Weitao Yang and David N. Beratan of Duke University (J. Am. Chem. Soc., DOI: 10.1021/ja401184g). The algorithm is capable of churning out virtual collections of molecules. Eliminating unstable and nonsynthesizable structures from the collections leads to compound maps that scientists can scout for drug candidates and advanced materials to synthesize. This isn’t the first effort to map chemical space. For instance, Jean-Louis Reymond of the University of Bern, in Switzerland, and coworkers developed a database of 166 billion small molecules last year (J. Chem. Inf. Model., DOI:10.1021/ci300415d). But the effort by Beratan and coworkers is the first attempt to map the entirety of chemical space, which includes an estimated 1060 molecules.

 
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