Focused On-demand Library for Glycosaminoglycan xylosylkinase

Focused On-demand Libraries - Reaxense 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. Our collaborator, 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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

O75063

UPID:

XYLK_HUMAN

Alternative names:

Xylose kinase

Alternative UPACC:

O75063; Q5W0C3; Q5W0C4

Background:

Glycosaminoglycan xylosylkinase, also known as Xylose kinase, plays a crucial role in the biosynthesis of glycosaminoglycans (GAGs), essential components of the extracellular matrix. This enzyme catalyzes the 2-O-phosphorylation of xylose, a key step in the formation of the GAG-protein linkage region, which is foundational for the synthesis of mature GAG chains such as heparan sulfate and chondroitin sulfate.

Therapeutic significance:

Understanding the role of Glycosaminoglycan xylosylkinase could open doors to potential therapeutic strategies. Its pivotal function in GAG biosynthesis suggests its involvement in a wide array of biological processes and diseases, making it a target of interest for drug discovery efforts aimed at modulating extracellular matrix properties.