NMR Screening in the Fragment-based Drug Discovery

Applications of (19)F-NMR in Fragment-Based Drug Discovery.

(19)F-NMR has proved to be a valuable tool in fragment-based drug discovery. Its applications include screening libraries of fluorinated fragments, assessing competition among elaborated fragments and identifying the binding poses of promising hits. By observing fluorine in both the ligand and the target protein, useful information can be obtained on not only the binding pose but also the dynam...

Fragment-Based Drug Discovery

Fragment-based drug discovery (FBDD), while still a relatively new approach, has been so successful for identifying ligands for protein targets that it is alreadywidely regarded as representing a sea-change in drug discovery techniques. The strategy involves identifying small (typically ,300Da), low-affinity ligands (‘fragments’) and combining or expanding these to produce larger, higher-affini...

Tethering: fragment-based drug discovery.

The genomics revolution has provided a deluge of new targets for drug discovery. To facilitate the drug discovery process, many researchers are turning to fragment-based approaches to find lead molecules more efficiently. One such method, Tethering1, allows for the identification of small-molecule fragments that bind to specific regions of a protein target. These fragments can then be elaborate...

Fragment-Based Lead Discovery by NMR

fragment-based lead discovery because it combines high sensitivity and robustness to loose fragment binders with unique structural resolution and throughput. Favourable applications include screening against shallow binding pockets (such as protein-protein interactions) and side-pockets outside the highly conserved active centre of the major target classes (such as protein kinases and proteases...

NMR screening techniques in drug discovery and drug design