Focused On-demand Library for Sodium/potassium-transporting ATPase subunit alpha-3

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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.


We employ our advanced, specialised process to create targeted 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
P13637

UPID:
AT1A3_HUMAN

ALTERNATIVE NAMES:
Na(+)/K(+) ATPase alpha(III) subunit; Sodium pump subunit alpha-3

ALTERNATIVE UPACC:
P13637; B7Z2T0; B7Z401; F5H6J6; Q16732; Q16735; Q969K5

BACKGROUND:
The Sodium/potassium-transporting ATPase subunit alpha-3 is crucial for the active transport of sodium and potassium ions, creating an essential electrochemical gradient. This action supports the active transport of various nutrients, underlining its fundamental role in cellular physiology.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Sodium/potassium-transporting ATPase subunit alpha-3 could open doors to potential therapeutic strategies for treating neurological diseases such as Dystonia 12, Alternating hemiplegia of childhood 2, and others linked to this protein. Its involvement in these diseases underscores the therapeutic potential of targeting this protein.

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