Understanding compound selectivity is vital when designing novel pharmaceuticals. The extent of on- and off-target effects, or potential polypharmacology, informs modifications to develop safe and effective drugs.
In this whitepaper we present a data-driven method which visualizes binding site comparisons across a protein family, to deeply understand selectivity and pocket druggability.
You will learn:
- Data-driven origin: how the maps are derived
- Use cases: how ensemble hotspot mapping can improve your drug design
- Impacts: how leading pharmatech company ExScientia and a recent Nature publication used this approach