Focused On-demand Library for Heparan-sulfate 6-O-sulfotransferase 1

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.


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


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
O60243

UPID:
H6ST1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
O60243; B4DEP2; B4DJ29; Q53SL2; Q9BVI1

BACKGROUND:
Heparan-sulfate 6-O-sulfotransferase 1 plays a critical role in the biosynthesis of heparan sulfate, a key component of the extracellular matrix involved in cell signaling. By transferring sulfate to the N-sulfoglucosamine residue of heparan sulfate, this enzyme contributes to the fine-tuning of its binding affinities, impacting neuronal development and limb morphogenesis.

THERAPEUTIC SIGNIFICANCE:
Given its role in Hypogonadotropic hypogonadism 15, a disorder marked by absent sexual development and potentially linked to anosmia and hearing loss, Heparan-sulfate 6-O-sulfotransferase 1 represents a promising target for therapeutic intervention. The enzyme's function in critical developmental pathways suggests that modulating its activity could offer new avenues for treating a range of conditions associated with its dysfunction.

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