Focused On-demand Library for [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, mitochondrial

Details

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.


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


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.


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


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9P0J1

UPID:
PDP1_HUMAN

ALTERNATIVE NAMES:
Protein phosphatase 2C; Pyruvate dehydrogenase phosphatase catalytic subunit 1

ALTERNATIVE UPACC:
Q9P0J1; B3KX71; J3KPU0; Q5U5K1

BACKGROUND:
The enzyme [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, located in mitochondria and known alternatively as Protein phosphatase 2C, is crucial for energy production. It reactivates the alpha subunit of the E1 component of the pyruvate dehydrogenase complex, facilitating the critical conversion of pyruvate into acetyl-CoA.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1 could open doors to potential therapeutic strategies for treating Pyruvate dehydrogenase phosphatase deficiency, which leads to severe metabolic and neurological complications.

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