Improving PROTAC properties via single-point changes to linkers
We explore how computational methods can be applied to proteolysis targeting chimera (PROTAC) design, to effectively tackle some of the ...
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Drug discovery projects continuously explore novel and diverse structures with the objective of optimizing existing leads, improving IP position, or identifying new leads by switching scaffolds completely. The identification of novel chemotypes can be particularly difficult for those targets where the crystallographic information is scarce or unavailable (for example GPCRs, ion channels and novel targets). In this case study, working from just a 2D fragment of a known active D3 antagonist, we show how Spark was able to quickly identify a variety of alternative scaffolds, some of which have proven D3 activity.