Focused On-demand Library for Enteropeptidase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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.

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

Reaxense

upacc

P98073

UPID:

ENTK_HUMAN

Alternative names:

Enterokinase; Serine protease 7; Transmembrane protease serine 15

Alternative UPACC:

P98073; Q2NKL7

Background:

Enteropeptidase, also known as Enterokinase, Serine protease 7, and Transmembrane protease serine 15, plays a pivotal role in digestion. It is crucial for the activation of pancreatic proteolytic proenzymes such as trypsin, chymotrypsin, and carboxypeptidase A, by catalyzing the conversion of trypsinogen to trypsin. This action further activates other proenzymes, enhancing the digestive process.

Therapeutic significance:

Enteropeptidase deficiency leads to a life-threatening intestinal malabsorption disorder, marked by severe diarrhea and failure to thrive. Understanding the role of Enteropeptidase could open doors to potential therapeutic strategies for treating this disorder and improving patient outcomes.