Focused On-demand Library for Fucose mutarotase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


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

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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
A2VDF0

UPID:
FUCM_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
A2VDF0; A1L300; Q5VWY2; Q5VWY3; Q6ZPD2

BACKGROUND:
The enzyme Fucose mutarotase is integral to the metabolism of L-fucose, a sugar implicated in the proper functioning of glycosylation processes. By catalyzing the conversion between alpha- and beta-L-fucoses, it ensures the availability of GDP-L-fucose for N- and O-glycosylations, processes vital for the structural integrity and function of cell surfaces.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Fucose mutarotase offers a promising pathway to novel therapeutic approaches. Given its critical role in glycosylation, a process fundamental to cell-cell interactions and molecular recognition, targeting this enzyme could lead to breakthroughs in treating conditions where these biological mechanisms are compromised.

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