Focused On-demand Library for [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial

Focused On-demand Libraries - Receptor.AI 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 Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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 is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q15119

UPID:
PDK2_HUMAN

ALTERNATIVE NAMES:
Pyruvate dehydrogenase kinase isoform 2

ALTERNATIVE UPACC:
Q15119; A8K3A7; B3KNW0; Q6P515; Q9BS05

BACKGROUND:
The enzyme [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, known alternatively as Pyruvate dehydrogenase kinase isoform 2, is key in regulating glucose and fatty acid homeostasis. It achieves this by phosphorylating PDHA1 and PDHA2, leading to the inhibition of pyruvate dehydrogenase activity. This modulation affects the tricarboxylic acid cycle and aerobic respiration, playing a vital role in insulin response, blood glucose maintenance, and metabolic response to nutrient availability. Additionally, it contributes to cell proliferation regulation and oxidative stress resistance.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial could open doors to potential therapeutic strategies.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.


Page 8707 of 8789