Focused On-demand Library for Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P21695

UPID:

GPDA_HUMAN

Alternative names:

Alternative UPACC:

P21695; F8W1L5; Q8N1B0

Background:

Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic, encoded by the gene with the accession number P21695, plays a pivotal role in lipid metabolism through its glycerol-3-phosphate dehydrogenase activity. This enzyme is crucial for the glycerolipid biosynthesis pathway, converting dihydroxyacetone phosphate to glycerol-3-phosphate, a key intermediate in the synthesis of triglycerides and phospholipids.

Therapeutic significance:

The enzyme's dysfunction is directly linked to Hypertriglyceridemia, transient infantile, a disorder marked by severe hypertriglyceridemia in infancy. This condition leads to hepatomegaly, elevated transaminases, persistent fatty liver, and hepatic fibrosis. Understanding the enzyme's role could pave the way for innovative treatments targeting the metabolic pathway involved in this disease.