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

Focused On-demand Libraries - Reaxense 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

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.