Focused On-demand Library for Enteropeptidase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P98073

UPID:
ENTK_HUMAN

ALTERNATIVE NAMES:
Enterokinase; Serine protease 7; Transmembrane protease serine 15

ALTERNATIVE UPACC:
P98073; Q2NKL7

BACKGROUND:
Enteropeptidase, identified by its alternative names Enterokinase, Serine protease 7, and Transmembrane protease serine 15, is essential for initiating the activation of pancreatic digestive enzymes. Its function in converting trypsinogen to trypsin, which in turn activates a cascade of other digestive proenzymes, is fundamental to the digestive process.

THERAPEUTIC SIGNIFICANCE:
The deficiency of Enteropeptidase manifests as Enterokinase deficiency, a critical condition characterized by diarrhea and failure to thrive due to intestinal malabsorption. The exploration of Enteropeptidase's role offers promising avenues for developing therapeutic interventions for this and potentially other related digestive disorders.

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