Focused On-demand Library for D-3-phosphoglycerate dehydrogenase

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.

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 our partner 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

upacc

O43175

UPID:

SERA_HUMAN

Alternative names:

2-oxoglutarate reductase; Malate dehydrogenase

Alternative UPACC:

O43175; B2RD08; Q5SZU3; Q9BQ01

Background:

D-3-phosphoglycerate dehydrogenase, also known as 2-oxoglutarate reductase and Malate dehydrogenase, plays a pivotal role in the L-serine biosynthesis pathway by catalyzing the reversible oxidation of 3-phospho-D-glycerate. This enzyme's versatility extends to the oxidation of 2-hydroxyglutarate and (S)-malate, highlighting its critical function in cellular metabolism.

Therapeutic significance:

Linked to Phosphoglycerate dehydrogenase deficiency and Neu-Laxova syndrome 1, D-3-phosphoglycerate dehydrogenase's genetic variants underscore its clinical importance. Understanding its role could unveil novel therapeutic strategies for these genetic disorders.