Technology
Fragment-based drug design (FBDD) is now commonly used to discover new chemical entities against drug targets. Most platforms utilizing FBDD are laboratory based, rather than virtual, which physically limits the chemical space dimensions. Ansaris has developed and successfully applied a novel virtual FBDD platform called CHARRETTE™.
CHARRETTE™
CHARRETTE™ is an integrated system for drug discovery via prospective virtual fragment-based design.
Driven by computational protein modeling and fragment-based drug design technology, CHARRETTE™ supports rapid discovery of novel target-selective drug molecules. The fragment library consists of ~15,000 predefined fragments, of which ~2,000 are routinely assessed for binding to protein targets. The core technology is based on the free energy of fragment binding, with key areas of future technology development around water solvation and protein motion of the target to enhance design and prediction of fragment binding. The technology platform is broadly applicable to many target classes including, but not limited to, kinases, proteases, and receptors. Drug design teams composed of experienced computational and medicinal chemists are trained to utilize the suite of computational tools in CHARRETTE™.
Ansaris Advantages
- Efficient assessment of chemical and structural concepts by highly collaborative drug design teams
- Wide chemical diversity of the virtual fragment-based approach enabling new chemical IP to be found.
