Focused On-demand Library for Branched-chain-amino-acid aminotransferase, mitochondrial

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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


We utilise our cutting-edge, exclusive workflow to develop 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
O15382

UPID:
BCAT2_HUMAN

ALTERNATIVE NAMES:
Placental protein 18

ALTERNATIVE UPACC:
O15382; B2RB87; O00269; Q96KG1; Q9BTB6; Q9BUU6

BACKGROUND:
The mitochondrial Branched-chain-amino-acid aminotransferase, known alternatively as Placental protein 18, is crucial for the catabolism of leucine, isoleucine, and valine. Its enzymatic activity and possible role in transporting branched chain alpha-keto acids underscore its importance in amino acid metabolism.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Branched-chain-amino-acid aminotransferase could open doors to potential therapeutic strategies for treating Hypervalinemia and hyperleucine-isoleucinemia. This metabolic disorder, linked to specific gene variants, benefits from vitamin B6 treatment, suggesting avenues for intervention in amino acid metabolism-related conditions.

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