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Identifying bioisosteres of the benzazepine scaffold

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.

Figure 2 Results for the first run of Spark searches
Results for the first run of Spark searches. Lime green: SB-414796; cyan: known D3 scaffolds; magenta: other Spark bioisosteres.

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