Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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.


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 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
P52849

UPID:
NDST2_HUMAN

ALTERNATIVE NAMES:
Glucosaminyl N-deacetylase/N-sulfotransferase 2; N-heparan sulfate sulfotransferase 2

ALTERNATIVE UPACC:
P52849; Q2TB32; Q59H89

BACKGROUND:
The enzyme Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 2, with alternative names Glucosaminyl N-deacetylase/N-sulfotransferase 2 and N-heparan sulfate sulfotransferase 2, is essential for heparan sulfate modification. It uniquely catalyzes the N-deacetylation and N-sulfation of glucosamine in the glycosaminoglycan chain. This activity is fundamental for the production of N-sulfated heparosan, setting the stage for subsequent heparin biosynthesis modifications. Its role is critical in determining the sulfation pattern of heparan sulfate, impacting various biological processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 2 unveils potential avenues for therapeutic intervention.

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