Focused On-demand Library for Probable gluconokinase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q5T6J7

UPID:
GNTK_HUMAN

ALTERNATIVE NAMES:
Gluconate kinase

ALTERNATIVE UPACC:
Q5T6J7; A5PLN6; Q5T6J6

BACKGROUND:
The enzyme Probable gluconokinase, alternatively known as Gluconate kinase, is integral to the metabolism of carbohydrates. It catalyzes the conversion of gluconate into 6-phosphogluconate, an essential step in the pentose phosphate pathway. This pathway is critical for the production of NADPH, a cofactor in anabolic reactions, and ribose-5-phosphate, necessary for nucleotide synthesis.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Probable gluconokinase offers a pathway to novel therapeutic approaches. Given its central role in the pentose phosphate pathway, which is crucial for maintaining cellular redox states and for biosynthetic processes, targeting this enzyme could provide insights into treating metabolic diseases.

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