Focused On-demand Library for Protein phosphatase 1 regulatory subunit 12A

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.

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

O14974

UPID:

MYPT1_HUMAN

Alternative names:

Myosin phosphatase-targeting subunit 1; Protein phosphatase myosin-binding subunit

Alternative UPACC:

O14974; B4DZ09; F8VWB4; Q2NKL4; Q569H0; Q86WU3; Q8NFR6; Q9BYH0

Background:

Protein phosphatase 1 regulatory subunit 12A, also known as Myosin phosphatase-targeting subunit 1, plays a pivotal role in cellular processes by regulating protein phosphatase 1C (PPP1C). It facilitates the binding to myosin and is involved in the dephosphorylation of PLK1, crucial for cell cycle progression. Additionally, it has the capability to counteract HIF1AN-mediated suppression of HIF1A activity, highlighting its significance in hypoxia signaling pathways.

Therapeutic significance:

The association of Protein phosphatase 1 regulatory subunit 12A with Genitourinary and/or brain malformation syndrome underscores its clinical relevance. Given its critical functions in cellular regulation and disease association, targeting this protein could offer novel therapeutic avenues for treating conditions characterized by urogenital malformations and brain abnormalities.