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 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.

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 our partner 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 use our state-of-the-art dedicated workflow for designing focused 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

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.