Focused On-demand Library for Cathepsin K

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P43235

UPID:

CATK_HUMAN

Alternative names:

Cathepsin O; Cathepsin O2; Cathepsin X

Alternative UPACC:

P43235; Q6FHS6

Background:

Cathepsin K, also known as Cathepsin O, Cathepsin O2, and Cathepsin X, is a thiol protease crucial in osteoclastic bone resorption. It exhibits potent endoprotease activity against fibrinogen at acid pH and plays a significant role in extracellular matrix degradation. Additionally, it is involved in the release of thyroid hormone thyroxine (T4) by proteolysis of TG/thyroglobulin in the thyroid follicle lumen.

Therapeutic significance:

Cathepsin K's involvement in Pycnodysostosis, a rare autosomal recessive bone disorder, underscores its therapeutic significance. Targeting Cathepsin K could lead to innovative treatments for bone remodeling disorders, offering hope for patients with skeletal fragility.