Focused On-demand Library for L-xylulose reductase

Focused On-demand Libraries - Reaxense Collaboration

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.

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 utilise our cutting-edge, exclusive workflow to develop 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q7Z4W1

UPID:

DCXR_HUMAN

Alternative names:

Carbonyl reductase II; Dicarbonyl/L-xylulose reductase; Kidney dicarbonyl reductase; Short chain dehydrogenase/reductase family 20C member 1; Sperm surface protein P34H

Alternative UPACC:

Q7Z4W1; Q9BTZ3; Q9UHY9

Background:

L-xylulose reductase, also known as Carbonyl reductase II, plays a pivotal role in glucose metabolism through the uronate cycle. It catalyzes the NADPH-dependent reduction of pentoses, tetroses, trioses, and alpha-dicarbonyl compounds, including L-xylulose. This enzyme is crucial for water absorption and cellular osmoregulation in proximal renal tubules by producing xylitol, an essential osmolyte.

Therapeutic significance:

L-xylulose reductase is directly linked to Pentosuria, a metabolic disorder characterized by excessive urinary excretion of L-xylulose due to gene variants. Understanding the enzyme's role could lead to innovative therapeutic strategies for managing Pentosuria and enhancing renal tubule function.