Focused On-demand Library for Galactokinase

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


We employ our advanced, specialised process to create 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.


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
P51570

UPID:
GALK1_HUMAN

ALTERNATIVE NAMES:
Galactose kinase

ALTERNATIVE UPACC:
P51570; B2RC07; B4E1G6

BACKGROUND:
The enzyme Galactokinase, alternatively known as Galactose kinase, is integral to the first committed step of galactose degradation. By transferring a phosphate group from ATP to alpha-D-galactose, it facilitates the conversion of galactose to galactose-1-phosphate, thereby preventing the accumulation of galactose in the body.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Galactokinase could open doors to potential therapeutic strategies. Its direct involvement in Galactosemia 2, an autosomal recessive disorder, highlights its therapeutic significance. Developing interventions that enhance or mimic Galactokinase activity could offer new avenues for treating or managing this metabolic disease.

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