Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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
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:
partner
Reaxense
upacc
O75191
UPID:
XYLB_HUMAN
Alternative names:
-
Alternative UPACC:
O75191; B2RAW4; B4DDT2; B9EH64
Background:
Xylulose kinase, encoded by the gene with accession number O75191, plays a pivotal role in carbohydrate metabolism. It specifically phosphorylates D-xylulose, converting it into D-xylulose 5-phosphate. This reaction is crucial for the pentose phosphate pathway, a metabolic pathway parallel to glycolysis, which generates NADPH and pentoses (5-carbon sugars) that are essential for nucleic acid synthesis and lipid metabolism.
Therapeutic significance:
Understanding the role of Xylulose kinase could open doors to potential therapeutic strategies. Its involvement in glucose metabolism and lipogenesis suggests that modulating its activity could offer new avenues for managing metabolic disorders, including diabetes and obesity.