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

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.

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 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.

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

Reaxense

upacc

P52209

UPID:

6PGD_HUMAN

Alternative names:

Alternative UPACC:

P52209; A8K2Y9; B4DQJ8; Q9BWD8

Background:

6-phosphogluconate dehydrogenase, decarboxylating (6PGD) plays a pivotal role in cellular metabolism by catalyzing the oxidative decarboxylation of 6-phosphogluconate to ribulose 5-phosphate and CO2, alongside the reduction of NADP to NADPH. This enzyme is a key component of the pentose phosphate pathway, a critical metabolic pathway for maintaining cellular redox balance and providing ribose for nucleotide synthesis.

Therapeutic significance:

Understanding the role of 6-phosphogluconate dehydrogenase, decarboxylating could open doors to potential therapeutic strategies. Its crucial function in cellular metabolism and redox regulation makes it an intriguing target for drug discovery, aiming to modulate its activity in diseases where metabolic dysregulation is a hallmark.