Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


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
Q8WUX2

UPID:
CHAC2_HUMAN

ALTERNATIVE NAMES:
Cation transport regulator-like protein 2

ALTERNATIVE UPACC:
Q8WUX2; Q8WVI8

BACKGROUND:
The enzyme Glutathione-specific gamma-glutamylcyclotransferase 2, alternatively named Cation transport regulator-like protein 2, is key in glutathione metabolism. It uniquely targets glutathione, breaking it down into 5-oxo-L-proline and a Cys-Gly dipeptide, highlighting its selective role in antioxidant defense mechanisms and cellular health.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Glutathione-specific gamma-glutamylcyclotransferase 2 holds promise for unveiling new therapeutic avenues. Given its exclusive action on glutathione, insights into this protein could lead to breakthroughs in managing diseases linked with oxidative damage and impaired detoxification.

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