Focused On-demand Library for Diacylglycerol kinase epsilon

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

We use our state-of-the-art dedicated workflow for designing focused 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.

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

P52429

UPID:

DGKE_HUMAN

Alternative names:

Diglyceride kinase epsilon

Alternative UPACC:

P52429; Q8TBM4; Q9UKQ3

Background:

Diacylglycerol kinase epsilon, alternatively known as Diglyceride kinase epsilon, plays a pivotal role in cellular signaling by converting diacylglycerol (DAG) into phosphatidic acid (PA). This process regulates the balance between DAG and PA, crucial second messengers in numerous biological pathways. The enzyme exhibits specificity for DAG substrates, particularly those with an arachidonoyl acyl chain, influencing the phosphatidylinositol turnover cycle and complex lipid biosynthesis.

Therapeutic significance:

Diacylglycerol kinase epsilon is implicated in Nephrotic syndrome 7 and Hemolytic uremic syndrome atypical 7, diseases characterized by severe renal complications and, in some cases, chronic renal insufficiency. Understanding the role of this kinase in these conditions could pave the way for novel therapeutic strategies targeting its activity or expression to mitigate disease progression.