Focused On-demand Library for Pyruvate dehydrogenase E1 component subunit beta, mitochondrial

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P11177

UPID:

ODPB_HUMAN

Alternative names:

Alternative UPACC:

P11177; B2R7L0; B4DDD7; Q6FH45; Q9BQ27; Q9UFK3

Background:

The Pyruvate dehydrogenase E1 component subunit beta, mitochondrial, encoded by the P11177 gene, plays a pivotal role in cellular energy metabolism. It facilitates the conversion of pyruvate to acetyl-CoA and CO2, bridging the glycolytic pathway with the tricarboxylic cycle, essential for ATP production.

Therapeutic significance:

Pyruvate dehydrogenase E1-beta deficiency, a disease linked to this protein, manifests as primary lactic acidosis in children, with symptoms ranging from fatal lactic acidosis in newborns to chronic neurological dysfunction. Understanding the role of this protein could lead to novel therapeutic strategies for managing this condition.