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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.