Focused On-demand Library for Kynureninase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
UPACC
Q16719

UPID:
KYNU_HUMAN

ALTERNATIVE NAMES:
L-kynurenine hydrolase

ALTERNATIVE UPACC:
Q16719; B2RCZ5; D3DP79; Q6I9T2; Q9BVW3

BACKGROUND:
The enzyme Kynureninase, with alternative names such as L-kynurenine hydrolase, is essential in amino acid metabolism, facilitating the conversion of L-kynurenine and L-3-hydroxykynurenine to anthranilic acid and 3-hydroxyanthranilic acid, respectively. Its activity is crucial for maintaining metabolic balance and highlights its significance in metabolic pathways.

THERAPEUTIC SIGNIFICANCE:
Given Kynureninase's critical role in diseases like Hydroxykynureninuria and Vertebral, cardiac, renal, and limb defects syndrome 2, exploring its functions further could lead to innovative therapeutic approaches. The enzyme's involvement in these diseases underscores the importance of targeted research in uncovering new treatment avenues.

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