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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the 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.