AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Diacylglycerol kinase epsilon

Available from Reaxense
Predicted by Alphafold

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.

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.

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 top-notch dedicated system is used to design specialised 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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.

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