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

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 sreening 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

Reaxense

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:

Protein phosphatase 3 catalytic subunit alpha, also known as Calcineurin A alpha, plays a pivotal role in calcium-dependent cellular processes. It is involved in the transduction of intracellular Ca(2+)-mediated signals, regulating various physiological functions including muscle fiber specification, bone formation, and T-cell proliferation. Its activity is essential for the dephosphorylation and activation of numerous substrates, facilitating cellular responses to increased calcium levels.

Therapeutic significance:

Linked to diseases such as Epileptic encephalopathy and Arthrogryposis, understanding the role of Protein phosphatase 3 catalytic subunit alpha could open doors to potential therapeutic strategies. Its involvement in neurodevelopmental impairment and bone abnormalities highlights its significance in developing treatments for these conditions.