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Fragment-Based Drug Discovery

Drug discovery using libraries of small molecule fragments with molecular weights of typically ≤300 Da offer an innovative approach to hit identification for a range of biological targets.  Sygnature Discovery has built a FBDD platform which combines a proprietary fragment collection with high-throughput biophysical screening technologies, to rapidly identify and characterise fragment hits. Sygnature’s FBDD platform is further enhanced by x-ray crystallography, computationally guided high-throughput chemistry and orthogonal screening technologies to allow fragment expansion to lead-like compounds.

Our novel fragment library has been designed to be readily amenable to medicinal chemistry optimisation. Our poised fragments contain at least one point of diversity which is amenable to further derivatisation, in addition, the library contains a small number of analogues around each functional group, to allow rapid assessment of any structure-activity relationship (SAR) around each core fragment. Furthermore, structural links between the fragment collection, the Sygnature Lead Finder library and commercial collections allows some rapid SAR by catalogue.

Early assessment of SAR; together with CADD supported structure based growing, can be used to guide subsequent hit expansion libraries. These libraries can be rapidly synthesised in our high throughput synthesis labs via a single synthetic step from the diversity point(s) in the chosen fragment core. Our experienced medicinal chemists ensure that these hit expansion libraries exhibit tight control on molecular properties through efficiency measures (LLE, LE), allowing the project to rapidly reach lead-like space.

The ability to rapidly increase affinity to the level at which functional biochemical or cellular activity is measurable is especially important when addressing novel protein targets or seeking selective allosteric modulators.

 

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