Focused On-demand Library for Glycosaminoglycan xylosylkinase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 screening 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
Receptor.AI
 
UPACC
O75063

UPID:
XYLK_HUMAN

ALTERNATIVE NAMES:
Xylose kinase

ALTERNATIVE UPACC:
O75063; Q5W0C3; Q5W0C4

BACKGROUND:
The enzyme Glycosaminoglycan xylosylkinase, alternatively known as Xylose kinase, is integral to the synthesis of sulfated glycosaminoglycans (GAGs), including heparan sulfate and chondroitin sulfate. By phosphorylating xylose in the GAG-protein linkage region, it regulates the synthesis of GAG chains, crucial for cell signaling and molecular recognition processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Glycosaminoglycan xylosylkinase offers a promising avenue for the development of novel therapeutic approaches. Given its central role in the regulation of GAG chain synthesis, targeting this enzyme could lead to breakthroughs in treating diseases associated with extracellular matrix disorders.

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