AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Galactocerebrosidase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

P54803

UPID:

GALC_HUMAN

Alternative names:

Galactocerebroside beta-galactosidase; Galactosylceramidase; Galactosylceramide beta-galactosidase

Alternative UPACC:

P54803; B4DKE8; B4DYN1; B4DZJ8; B7Z7Z2; J3KN25; J3KPP8; Q8J030

Background:

Galactocerebrosidase, known alternatively as Galactocerebroside beta-galactosidase, Galactosylceramidase, and Galactosylceramide beta-galactosidase, plays a crucial role in the lysosomal catabolism of galactosylceramide. This enzyme is pivotal for the breakdown of galactolipids, essential components in myelin, kidney, and epithelial cells of the small intestine and colon.

Therapeutic significance:

The dysfunction of Galactocerebrosidase is directly linked to Krabbe disease, an autosomal recessive disorder marked by severe neurological degeneration. Understanding the enzymatic activity and regulation of Galactocerebrosidase offers a promising avenue for developing targeted therapies for Krabbe disease, potentially alleviating or reversing its devastating effects.

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