Focused On-demand Libraries - Receptor.AI 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.


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 Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
O14874

UPID:
BCKD_HUMAN

ALTERNATIVE NAMES:
Branched-chain alpha-ketoacid dehydrogenase kinase

ALTERNATIVE UPACC:
O14874; A8MY43; Q6FGL4; Q96G95; Q96IN5

BACKGROUND:
O14874, also known as [3-methyl-2-oxobutanoate dehydrogenase [lipoamide]] kinase, mitochondrial, plays a vital role in the regulation of BCAA catabolism by inactivating the BCKD complex. This regulation is essential for the metabolic processing of valine, leucine, and isoleucine, which are critical for various physiological functions.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Branched-chain alpha-ketoacid dehydrogenase kinase could open doors to potential therapeutic strategies. Its involvement in Branched-chain ketoacid dehydrogenase kinase deficiency suggests that targeted nutritional or pharmacological interventions could ameliorate symptoms associated with this metabolic disorder.

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