Focused On-demand Library for Protein phosphatase 3 catalytic subunit alpha

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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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

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 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
Q08209

UPID:
PP2BA_HUMAN

ALTERNATIVE NAMES:
CAM-PRP catalytic subunit; Calcineurin A alpha; Calmodulin-dependent calcineurin A subunit alpha isoform; Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform

ALTERNATIVE UPACC:
Q08209; A1A441; A8K3B7; A8W6Z7; A8W6Z8; B5BUA2; Q8TAW9

BACKGROUND:
The Calcineurin A alpha isoform, a serine/threonine-protein phosphatase, is crucial for intracellular signal transduction through calcium ion mediation. It affects various cellular processes, including the regulation of NFAT-mediated transcription, osteoblast differentiation, and kidney function. This protein's ability to dephosphorylate and activate or inactivate key substrates underscores its importance in cellular homeostasis and response mechanisms.

THERAPEUTIC SIGNIFICANCE:
Given its association with severe childhood onset epilepsies and developmental disorders, targeting Protein phosphatase 3 catalytic subunit alpha offers a promising avenue for therapeutic intervention. Its critical role in calcium signaling and neurodevelopmental processes makes it a key target for drug discovery efforts aimed at treating related genetic disorders.

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