Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q9H3R1

UPID:
NDST4_HUMAN

ALTERNATIVE NAMES:
Glucosaminyl N-deacetylase/N-sulfotransferase 4; N-heparan sulfate sulfotransferase 4

ALTERNATIVE UPACC:
Q9H3R1; Q2KHM8

BACKGROUND:
The enzyme Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4, with alternative names Glucosaminyl N-deacetylase/N-sulfotransferase 4 and N-heparan sulfate sulfotransferase 4, is crucial for heparan sulfate modification. It exhibits low deacetylase activity but high sulfotransferase activity, modifying the GlcNAc-GlcA disaccharide repeating sugar backbone into N-sulfated heparosan, essential for subsequent heparin biosynthesis modifications.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4 could open doors to potential therapeutic strategies.

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