Focused On-demand Library for [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Q15120

UPID:
PDK3_HUMAN

ALTERNATIVE NAMES:
Pyruvate dehydrogenase kinase isoform 3

ALTERNATIVE UPACC:
Q15120; B4DXG6

BACKGROUND:
The mitochondrial [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, known alternatively as Pyruvate dehydrogenase kinase isoform 3, is integral to the regulation of glucose metabolism and aerobic respiration. It modulates glucose utilization and fat metabolism by phosphorylating the E1 subunit PDHA1, with the ability to also target PDHA2. This regulatory mechanism is essential during prolonged fasting and for adapting to high-fat diets, ensuring glucose homeostasis and the maintenance of normal blood glucose levels in various nutritional states and under starvation. Additionally, it plays a role in the production of reactive oxygen species.

THERAPEUTIC SIGNIFICANCE:
The protein's association with Charcot-Marie-Tooth disease, X-linked dominant, 6, underscores its potential as a target for therapeutic intervention. Understanding the role of [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial could lead to the development of novel therapeutic strategies for metabolic pathways and neurodegenerative diseases.

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 8727 of 8789