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.


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.


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 is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
Q8NCR0

UPID:
B3GL2_HUMAN

ALTERNATIVE NAMES:
Beta-1,3-N-acetylgalactosaminyltransferase II

ALTERNATIVE UPACC:
Q8NCR0; Q59GR3; Q5TCI3; Q96AL7

BACKGROUND:
The enzyme UDP-GalNAc:beta-1,3-N-acetylgalactosaminyltransferase 2 is pivotal in creating GalNAc-beta-1-3GlcNAc on N- and O-glycans, a critical step in alpha-dystroglycan glycosylation. This process is vital for the interaction of cell surface proteins with extracellular matrix components.

THERAPEUTIC SIGNIFICANCE:
Given its role in diseases such as Muscular dystrophy-dystroglycanopathy, targeting UDP-GalNAc:beta-1,3-N-acetylgalactosaminyltransferase 2 could offer new therapeutic strategies for managing these complex disorders, highlighting the importance of further research into its functions and mechanisms.

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