AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Arylsulfatase B

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P15848

UPID:

ARSB_HUMAN

Alternative names:

N-acetylgalactosamine-4-sulfatase

Alternative UPACC:

P15848; B2RC20; Q8N322; Q9UDI9

Background:

Arylsulfatase B, also known as N-acetylgalactosamine-4-sulfatase, plays a pivotal role in the degradation of glycosaminoglycans, specifically removing sulfate groups from chondroitin-4-sulfate. This enzyme's activity is crucial in regulating cell adhesion, migration, and invasion in the colonic epithelium, and it supports neurite outgrowth and neuronal plasticity in the central nervous system.

Therapeutic significance:

Arylsulfatase B's dysfunction is linked to Mucopolysaccharidosis 6, a lysosomal storage disease characterized by skeletal malformations and cardiac abnormalities, and Multiple Sulfatase Deficiency, combining features of several lysosomal storage disorders. Understanding the role of Arylsulfatase B could open doors to potential therapeutic strategies for these conditions.

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