AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Arylsulfatase F

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

P54793

UPID:

ARSF_HUMAN

Alternative names:

-

Alternative UPACC:

P54793; Q8TCC5

Background:

Arylsulfatase F, encoded by the gene with the accession number P54793, plays a crucial role in cellular processes by exhibiting arylsulfatase activity towards the artificial substrate 4-methylumbelliferyl sulfate. This enzyme is part of a larger family of arylsulfatases, which are known for their ability to hydrolyze sulfate esters, a vital function in the degradation of sulfated glycosaminoglycans.

Therapeutic significance:

Understanding the role of Arylsulfatase F could open doors to potential therapeutic strategies. Its enzymatic activity suggests a fundamental role in cellular metabolism and degradation processes, which, if dysregulated, could lead to disease states. Investigating Arylsulfatase F further could unveil novel therapeutic targets.

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