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Issue 1, 2010
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Chemical space as a source for new drugs

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Abstract

The chemical space is the ensemble of all possible molecules, which is believed to contain at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This review summarizes the development of the chemical space concept from enumerating acyclic hydrocarbons in the 1800's to the recent assembly of the chemical universe database GDB. Chemical space travel algorithms can be used to explore defined regions of chemical space by generating focused virtual libraries. Maps of the chemical space are produced from property spaces visualized by principal component analysis or by self-organizing maps, and from structural analyses such as the scaffold-tree or the MQN-system. Virtual screening of virtual chemical space followed by synthesis and testing of the best hits leads to the discovery of new drug molecules.

Graphical abstract: Chemical space as a source for new drugs

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Article information


Submitted
01 Mar 2010
Accepted
23 Mar 2010
First published
28 Apr 2010

Med. Chem. Commun., 2010,1, 30-38
Article type
Review Article

Chemical space as a source for new drugs

J. Reymond, R. van Deursen, L. C. Blum and L. Ruddigkeit, Med. Chem. Commun., 2010, 1, 30
DOI: 10.1039/C0MD00020E

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