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  Vol 432 No 7019 (Insight) pp823-865

16 December 2004

  introduction
  review articles
  commentary

Chemical space

PETER KIRKPATRICK AND CLARE ELLIS
Nature Reviews Drug Discovery

"Space", as Douglas Adams famously said "is big. You just won't believe how vastly, hugely, mind-bogglingly big it is". Change 'space' to 'chemical space', and his statement has similar resonance: the total number of possible small organic molecules that populate 'chemical space' has been estimated to exceed 1060 — an amount so vast when compared to the number of such molecules we have made, or indeed could ever hope to make, that it might as well be infinite. So, it is not surprising that our exploration of chemical space has so far been extremely limited.

Taking the analogy further, just as much of astronomical space is a void, much of chemical space contains nothing of biological interest. But rarely, and often through serendipity rather than design, we have identified 'stars' in chemical space — molecules that can modulate biological processes. These molecules have formed much of the basis of our fight against disease and have greatly aided our understanding of biological systems.

But such successful finds have been hard to come by, in part because of our lack of understanding of chemical space. Given that its enormous size makes a thorough exploration of chemical space impossible, a key question is how we should best direct our efforts towards regions of chemical space that are most likely to contain molecules with useful biological activity. This question is a central theme of the articles in this Insight, which were inspired by the Horizon Symposium on 'Charting Chemical Space: Finding New Tools to Explore Biology', the fourth in a series of unique scientific discussion meetings run by Nature Publishing Group and Aventis.

 introduction
  Chemical space 823
PETER KIRKPATRICK AND CLARE ELLIS
doi:10.1038/432823a
Full text | PDF (392k)
  Chemical space and biology 824
CHRISTOPHER M. DOBSON
doi:10.1038/nature03192
Summary | Full text | PDF (1021k)
 review articles
  Lessons from natural molecules 829
JON CLARDY AND CHRISTOPHER WALSH
doi:10.1038/nature03194
Summary | Full text | PDF (488k)
  Natural and engineered nucleic acids as tools to explore biology 838
RONALD R. BREAKER
doi:10.1038/nature03195
Summary | Full text | PDF (359k)
  Exploring biology with small organic molecules 846
BRENT R. STOCKWELL
doi:10.1038/nature03196
Summary | Full text | PDF (821k)
  Navigating chemical space for biology and medicine 855
CHRISTOPHER LIPINSKI AND ANDREW HOPKINS
doi:10.1038/nature03193
Summary | Full text | PDF (386k)
 commentary
  Virtual screening of chemical libraries 862
BRIAN K. SHOICHET
doi:10.1038/nature03197
Summary | Full text | PDF (764k)
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