AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Arylsulfatase G

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 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.

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

Q96EG1

UPID:

ARSG_HUMAN

Alternative names:

N-sulfoglucosamine-3-sulfatase

Alternative UPACC:

Q96EG1; Q6UXF2; Q9Y2K4

Background:

Arylsulfatase G, also known as N-sulfoglucosamine-3-sulfatase, plays a crucial role in the degradation of glycosaminoglycans by displaying arylsulfatase activity. This enzyme operates optimally at acidic pH, targeting artificial substrates like p-nitrocatechol sulfate and, to a lesser extent, p-nitrophenyl sulfate and 4-methylumbelliferyl sulfate. It is pivotal in the hydrolysis of the 3-sulfate groups of the N-sulfo-D-glucosamine 3-O-sulfate units of heparin, indicating its significant biological function.

Therapeutic significance:

Arylsulfatase G's involvement in Usher syndrome 4, characterized by late-onset retinitis pigmentosa and progressive sensorineural hearing loss, underscores its therapeutic potential. Understanding the role of Arylsulfatase G could open doors to potential therapeutic strategies for treating or managing this autosomal recessive disorder.

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