Focused On-demand Library for 6-phosphogluconate dehydrogenase, decarboxylating

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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
P52209

UPID:
6PGD_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P52209; A8K2Y9; B4DQJ8; Q9BWD8

BACKGROUND:
The enzyme 6-phosphogluconate dehydrogenase, decarboxylating, is integral to the pentose phosphate pathway, facilitating the conversion of 6-phosphogluconate into ribulose 5-phosphate and CO2, while simultaneously reducing NADP to NADPH. This process is vital for producing reducing equivalents and ribose, essential for DNA and RNA synthesis, highlighting its importance in cellular growth and proliferation.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of 6-phosphogluconate dehydrogenase, decarboxylating offers a promising avenue for developing novel therapeutic approaches. Given its central role in the pentose phosphate pathway and influence on cellular redox states, targeting this enzyme could provide innovative treatments for metabolic disorders and diseases characterized by altered cellular metabolism.

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