Focused On-demand Library for Carbohydrate sulfotransferase 12

Details

Focused On-demand Libraries - Receptor.AI 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.


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


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
Q9NRB3

UPID:
CHSTC_HUMAN

ALTERNATIVE NAMES:
Chondroitin 4-O-sulfotransferase 2; Chondroitin 4-sulfotransferase 2; Sulfotransferase Hlo

ALTERNATIVE UPACC:
Q9NRB3; A4D1Z9; Q502W3; Q9NXY7

BACKGROUND:
The enzyme Carbohydrate sulfotransferase 12, also referred to as Chondroitin 4-sulfotransferase 2, is instrumental in the sulfation process of chondroitin sulfate. This process is critical for the structural integrity of cartilage and the extracellular matrix. By transferring sulfate to the GalNAc residue of chondroitin, it ensures the proper function and formation of proteoglycans across various cellular surfaces.

THERAPEUTIC SIGNIFICANCE:
The exploration of Carbohydrate sulfotransferase 12's function offers a promising avenue for the development of novel therapeutic approaches. Given its central role in maintaining the structural and functional integrity of cartilage and extracellular matrices, targeting this enzyme could lead to breakthroughs in treating diseases associated with cartilage damage and other related conditions.

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