After a hit finding campaign, we can rapidly expand and consolidate knowledge around active chemotypes by identifying close analogues which are available but have not yet been screened, either in the unscreened part of our compound library or in commercial chemical libraries (“SAR by catalogue”). This process allows:
- Finding derivatives of active scaffolds to establish or broaden SAR information
- Distilling and exploiting knowledge about chemical features that contribute to activity
- Expanding hit series by scaffold-hopping
Our SAR expansion methodology is not limited to standard similarity and substructure searches, but also employs the rule-based generation of virtual structures to bridge gaps in chemical space (read more).