Focused On-demand Library for Serine/threonine-protein phosphatase PP1-beta catalytic subunit

Focused On-demand Libraries - Reaxense 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct 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.

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

P62140

UPID:

PP1B_HUMAN

Alternative names:

Alternative UPACC:

P62140; B2R5V4; D6W565; P37140; Q5U087; Q6FG45

Background:

The Serine/threonine-protein phosphatase PP1-beta catalytic subunit plays a pivotal role in various cellular processes, including cell division, glycogen metabolism, muscle contractility, and protein synthesis. It forms part of the PTW/PP1 phosphatase complex, influencing chromatin structure and cell cycle progression. Its regulatory capacity extends to ionic conductances and synaptic plasticity, with implications for circadian rhythms through the modulation of PER1 and PER2 phosphorylation.

Therapeutic significance:

Linked to Noonan syndrome-like disorder with loose anagen hair 2, this protein's dysfunction underscores its potential as a therapeutic target. Understanding the role of Serine/threonine-protein phosphatase PP1-beta catalytic subunit could open doors to potential therapeutic strategies, especially in diseases marked by aberrant phosphatase activity.