AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for [3-methyl-2-oxobutanoate dehydrogenase [lipoamide]] kinase, mitochondrial

Available from Reaxense
Predicted by Alphafold

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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

O14874

UPID:

BCKD_HUMAN

Alternative names:

Branched-chain alpha-ketoacid dehydrogenase kinase

Alternative UPACC:

O14874; A8MY43; Q6FGL4; Q96G95; Q96IN5

Background:

The protein, identified by the accession number O14874, functions as a key regulatory enzyme in the metabolism of branched-chain amino acids (BCAAs) such as valine, leucine, and isoleucine. It catalyzes the phosphorylation and inactivation of the branched-chain alpha-ketoacid dehydrogenase complex, pivotal in the catabolic pathways of these amino acids. Known alternatively as Branched-chain alpha-ketoacid dehydrogenase kinase, its activity is crucial for maintaining amino acid balance within the body.

Therapeutic significance:

Branched-chain ketoacid dehydrogenase kinase deficiency, a metabolic disorder linked to this protein, manifests as autism, epilepsy, intellectual disability, and altered BCAA levels. Treatment strategies focusing on dietary BCAA supplementation have shown promise in normalizing plasma BCAA levels, highlighting the protein's potential in therapeutic interventions.

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