AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Trypsin-2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

P07478

UPID:

TRY2_HUMAN

Alternative names:

Anionic trypsinogen; Serine protease 2; Trypsin II

Alternative UPACC:

P07478

Background:

Trypsin-2, also known as Anionic Trypsinogen, Serine Protease 2, and Trypsin II, encoded by the gene with the accession number P07478, plays a crucial role in the digestive system. Specifically, in the ileum, Trypsin-2 is implicated in the processing of defensins, including DEFA5, which are key components in the body's defense against microbial infection.

Therapeutic significance:

Understanding the role of Trypsin-2 could open doors to potential therapeutic strategies. Its involvement in defensin processing suggests a significant function in immune response and intestinal health, making it a potential target for treatments aimed at enhancing mucosal defense mechanisms.

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