AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Beta-glucuronidase

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P08236

UPID:

BGLR_HUMAN

Alternative names:

Beta-G1

Alternative UPACC:

P08236; B4E1F6; E9PCV0; Q549U0; Q96CL9

Background:

Beta-glucuronidase, also known as Beta-G1, plays a crucial role in the lysosomal degradation of glycosaminoglycans, specifically dermatan and keratan sulfates. This enzyme's function is vital for the proper breakdown and recycling of these complex carbohydrates, which are components of connective tissue.

Therapeutic significance:

Mucopolysaccharidosis 7 (MPS7), a lysosomal storage disease, is directly linked to mutations in the gene encoding Beta-glucuronidase. Characterized by a spectrum of symptoms from severe to mild, MPS7 highlights the enzyme's critical role in human health. Understanding the role of Beta-glucuronidase could open doors to potential therapeutic strategies for treating MPS7, offering hope for patients with this variable phenotype disease.

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