Focused On-demand Library for Glycosaminoglycan xylosylkinase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Our high-tech, dedicated method is applied to construct 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.