Focused On-demand Library for Atypical kinase COQ8B, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
Q96D53

UPID:
COQ8B_HUMAN

ALTERNATIVE NAMES:
AarF domain-containing protein kinase 4; Coenzyme Q protein 8B

ALTERNATIVE UPACC:
Q96D53; Q8TAJ1; Q9HA52

BACKGROUND:
The Atypical kinase COQ8B, mitochondrial, identified for its pivotal role in coenzyme Q biosynthesis, is essential for the electron transport chain in aerobic respiration. Unlike typical kinases, COQ8B's activity suggests a novel mechanism of action, potentially acting on prenyl lipids in the ubiquinone pathway. Its critical function in podocyte migration further underscores its biological importance.

THERAPEUTIC SIGNIFICANCE:
Linked to Nephrotic syndrome 9, a condition characterized by kidney dysfunction and severe proteinuria, mutations in the COQ8B gene underscore its therapeutic relevance. Exploring Atypical kinase COQ8B's function could lead to groundbreaking treatments for nephrotic syndrome, enhancing our arsenal against this and potentially other kidney diseases.

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