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.

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