Focused On-demand Library for 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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.

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

P12694

UPID:

ODBA_HUMAN

Alternative names:

Branched-chain alpha-keto acid dehydrogenase E1 component alpha chain

Alternative UPACC:

P12694; B4DP47; E7EW46; Q16034; Q16472

Background:

The 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial, also known as the branched-chain alpha-keto acid dehydrogenase E1 component alpha chain, plays a pivotal role in amino acid metabolism. It forms part of the BCKD complex, essential for the oxidative decarboxylation of alpha-ketoacids derived from branched-chain amino acids like valine, leucine, and isoleucine, facilitating energy production.

Therapeutic significance:

Maple syrup urine disease 1A, a metabolic disorder linked to mutations affecting this protein, underscores its critical biological function. The disease manifests with severe neurological symptoms due to the accumulation of branched-chain amino acids. Understanding the protein's role could pave the way for innovative treatments targeting the underlying genetic and metabolic pathways.