HQL Pharmaceuticals: New Paradigm in Fragment-Based- Drug-Design

Turning Fragments into Drug-Like Molecules using ChemSpace Scanner™

Utilizing its breakthrough computational drug discovery platform ChemSpace Scanner (CSS), HQL introduces a new paradigm in turning fragments into drug like molecules, providing an extremely efficient, rational process that yields highly diverse sets of leads containing multiple, distant fragments identified by fragment screening.

Fragment based drug design technologies have become widespread throughout the pharmaceutical industry, as demonstrated by a flurry of FBDD derived candidate currently in clinical trials. However, these technologies still face significant challenges, among which are turning the identified fragments into drug-like leads.

Fragment linking offers significant advantages over other fragment optimization approaches, such as growing/evolving or merging fragments. Linking fragments has the potential to connect fragments from distinct sub-pockets, utilizing more of the data obtained in the fragment screens and bearing potential to obtained super-additivity of binding affinities. Yet fragment linking is by far the most challenging method of fragment optimization, and reported success stories are rare.

The CSS platform is based on a unique representation of chemical space, the “super-molecule” library, representing >1030 synthesizable molecules and their conformations, and a set of highly efficient algorithms that screen this library against high-resolution, 3-dimensional drug models. This enables screening the huge chemical space represented by our library to identify compounds containing experimentally observed fragments in their correct spatial orientation, thereby obviating the need for the challenging tasks of ab initio design of linkers.

HQL’s process is fast and efficient, relying on synthesis of significantly smaller numbers of compounds than currently screened, synthesized and tested during a drug discovery project.

HQL offers its customers high success rates and a wide IP protection at a substantial savings in time and cost.