Focused On-demand Library for Phosphorylase b kinase regulatory subunit beta

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q93100

UPID:

KPBB_HUMAN

Alternative names:

Alternative UPACC:

Q93100; Q8N4T5

Background:

Phosphorylase b kinase regulatory subunit beta, encoded by the gene with accession number Q93100, plays a pivotal role in cellular energy metabolism. It catalyzes the phosphorylation of serine in key substrates, including troponin I, which is crucial for muscle contraction and energy release. This regulatory subunit modulates the activity of the holoenzyme, ensuring precise control over cellular energy utilization.

Therapeutic significance:

Glycogen storage disease 9B, a metabolic disorder characterized by hepatomegaly and elevated plasma lipids, is directly linked to mutations in the gene encoding this protein. Understanding the role of Phosphorylase b kinase regulatory subunit beta could open doors to potential therapeutic strategies, offering hope for targeted treatments that could correct the underlying metabolic imbalances.