Focused On-demand Library for Galactose mutarotase

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.


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.


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.


Our high-tech, dedicated method is applied to construct targeted 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
Q96C23

UPID:
GALM_HUMAN

ALTERNATIVE NAMES:
Aldose 1-epimerase

ALTERNATIVE UPACC:
Q96C23; Q53RY1; Q8NIA2; V9HWA8

BACKGROUND:
The enzyme Galactose mutarotase, known alternatively as Aldose 1-epimerase, is pivotal in the metabolism of galactose, facilitating the conversion between its beta and alpha forms. This process is integral to the Leloir pathway, which transforms galactose into a vital metabolic substrate, glucose 1-phosphate. Galactose mutarotase's function is critical for maintaining the balance of galactose forms, ensuring efficient metabolism.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in the metabolic disorder Galactosemia 4, Galactose mutarotase represents a significant target for therapeutic intervention. The enzyme's dysfunction leads to severe symptoms, including hypoglycemia and hepatocellular insufficiency. Exploring the enzyme's mechanism could unveil novel approaches to treat or manage Galactosemia 4, offering hope to affected individuals.

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