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Issue 1, 2012
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Towards the systematic exploration of chemical space

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The discovery of biologically active small molecules is shaped, in large part, by their synthetic (or biosynthetic accessibility). However, chemists' historical exploration of chemical space has been highly uneven and unsystematic. This article describes synthetic strategies that have emerged that may allow chemical space to be explored more systematically. Particular emphasis is placed on approaches that allow the scaffolds of small molecules to be varied combinatorially. In addition, some examples of bioactive small molecules that have been discovered by screening diverse small molecule libraries are highlighted. The authors comment on the likely scope of each of the strategies to deliver skeletally-diverse libraries. In addition, the authors highlight some key challenges for the future: the extension to libraries based on hundreds of distinct scaffolds; and the development of approaches that focus overtly on drug-relevant chemical space.

Graphical abstract: Towards the systematic exploration of chemical space

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The article was received on 06 Jul 2011, accepted on 16 Aug 2011 and first published on 04 Oct 2011

Article type: Perspective
DOI: 10.1039/C1OB06098H
Citation: Org. Biomol. Chem., 2012,10, 17-28

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    Towards the systematic exploration of chemical space

    M. Dow, M. Fisher, T. James, F. Marchetti and A. Nelson, Org. Biomol. Chem., 2012, 10, 17
    DOI: 10.1039/C1OB06098H

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