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.


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 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.


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q9Y662

UPID:
HS3SB_HUMAN

ALTERNATIVE NAMES:
Heparan sulfate D-glucosaminyl 3-O-sulfotransferase 3B1

ALTERNATIVE UPACC:
Q9Y662; B3KN58; D3DTS6

BACKGROUND:
The enzyme Heparan sulfate glucosamine 3-O-sulfotransferase 3B1, alternatively named Heparan sulfate D-glucosaminyl 3-O-sulfotransferase 3B1, is pivotal in the sulfation of heparan sulfate. It specifically catalyzes the O-sulfation of glucosamine, a modification critical for the binding and entry of Herpes simplex virus-1 (HSV-1) into cells. This enzyme's activity is distinct in that it does not convert heparan sulfate into its anticoagulant form.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Heparan sulfate glucosamine 3-O-sulfotransferase 3B1 offers a promising avenue for developing novel antiviral therapies, especially those aimed at blocking HSV-1 entry into host cells.

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