Hall et al.. “Efficient exploration of chemical space by fragment-based screening.” Science Direct. 28 September 2014. DOI: 10.1016/j.pbiomolbio.2014.09.007

Summary

Screening methods seek to sample a vast chemical space in order to identify starting points for further chemical optimisation. Fragment based drug discovery exploits the superior sampling of chemical space that can be achieved when the molecular weight is restricted. Here we show that commercially available fragment space is still relatively poorly sampled and argue for highly sensitive screening methods to allow the detection of smaller fragments. We analyse the properties of our fragment library versus the properties of X-ray hits derived from the library. We particularly consider properties related to the degree of planarity of the fragments.

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Hall et al.. “Efficient exploration of chemical space by fragment-based screening.” Science Direct. 28 September 2014. DOI: 10.1016/j.pbiomolbio.2014.09.007