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

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.

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 our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Q16654

UPID:

PDK4_HUMAN

Alternative names:

Pyruvate dehydrogenase kinase isoform 4

Alternative UPACC:

Q16654

Background:

[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial, also known as Pyruvate dehydrogenase kinase isoform 4, is a pivotal enzyme in metabolic processes. It regulates glucose and fatty acid metabolism by phosphorylating the pyruvate dehydrogenase subunits, thereby controlling the flux through the tricarboxylic acid cycle. This enzyme's activity is crucial in maintaining energy homeostasis, especially under conditions of fasting and starvation, by shifting the metabolic focus from glucose utilization to fat metabolism.

Therapeutic significance:

Understanding the role of [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial could open doors to potential therapeutic strategies. Its involvement in insulin signaling and energy homeostasis positions it as a key target for addressing metabolic disorders and enhancing our approach to managing diseases linked to metabolism.