Proteins in harmony: Tuning selectivity in early drug discovery
This thesis describes the importance of being able to control the selectivity of potential drug candidates.
- Burggraaff, L.
- 21 October 2020
- Thesis in Leiden Repository
This thesis describes the importance of being able to control the selectivity of potential drug candidates. It explains how computational models are employed to predict and rationalize compound-protein binding (affinity) and therewith, selectivity of compounds. Moreover, it shows that selectivity can purposely be tuned to target either a single protein or an entire panel of proteins. The challenges of selectivity modeling are addressed based on case studies in the sodium-dependent glucose co-transporters, G protein-coupled receptors, and kinases.