Dissertation
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.
- Author
- Burggraaff, L.
- Date
- 21 October 2020
- Links
- Thesis in Leiden Repository
![](/binaries/content/gallery/ul2/main-images/science/proefschriften/cover_burggraaff_v2-2.jpg/cover_burggraaff_v2-2.jpg/d300xvar)
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.