Focused On-demand Library for [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial

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.


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


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 employ our advanced, specialised process to create targeted 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
Q16654

UPID:
PDK4_HUMAN

ALTERNATIVE NAMES:
Pyruvate dehydrogenase kinase isoform 4

ALTERNATIVE UPACC:
Q16654

BACKGROUND:
The enzyme [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial plays a critical role in regulating the balance between carbohydrate and fatty acid metabolism. By inhibiting the pyruvate dehydrogenase complex, it decreases glucose utilization and increases fat metabolism, which is essential for adapting to prolonged fasting. Additionally, it contributes to maintaining normal blood glucose levels and prevents the accumulation of ketone bodies, showcasing its vital role in metabolic health.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial reveals its potential as a therapeutic target. Its regulatory effect on metabolism and energy homeostasis underlines its importance in developing treatments for metabolic diseases, offering a promising avenue for innovative therapeutic interventions.

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