Druglike chemical space

Scharfer, C., Schulz-Gasch, T., Ehrlich, H.-C., et al. (2013). Torsion Angle Preferences in Druglike Chemical Space A Comprehensive Guide. Journal of Medicinal Chemistry, 56(5), 2016-2028. 

It is acknowledged that literal simulation of the combinatorial chemistry/ HTS process in silica still has substantial limitations. Although this will allow searching of chemical space orders of magnitude faster than can real world combinatorial synthesis, it can still explore only a minute fraction of even druglike chemical space. 

Concurrent to the increasingly popular use of diverse libraries to sample chemical space and to provide chemical leads for various applications, the search for areas inside chemical space that are more promising for specific applications has also gained relevance (118-120). We will review the example of pharmaceutical research, where the so-called druglike properties of a molecule are the subject of frequent reports by various groups. 

There is evidence to suggest that druglike structures exist in clusters in chemical space (privileged structures) identification of these can greatly enhance success in screening. 

Combinatorial chemistry had raised the expectations of solving the challenge of making the complete chemical space available for testing. Yet, it was quickly realized that this hope was futile. Calculating the numbers of possible chemical structures that would be considered druglike, for example, based on... 

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