AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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

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

P21953

UPID:

ODBB_HUMAN

Alternative names:

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

Alternative UPACC:

P21953; Q5T2J3; Q9BQL0

Background:

The 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, also known as the branched-chain alpha-keto acid dehydrogenase E1 component beta chain, plays a crucial role in amino acid metabolism. It forms part of the BCKD complex, essential for breaking down the branched-chain amino acids leucine, isoleucine, and valine into energy.

Therapeutic significance:

Maple syrup urine disease 1B, a metabolic disorder linked to this protein, underscores its clinical importance. Targeting the protein's function could lead to innovative treatments for this and related metabolic conditions.

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