Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.


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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
O43291

UPID:
SPIT2_HUMAN

ALTERNATIVE NAMES:
Hepatocyte growth factor activator inhibitor type 2; Placental bikunin

ALTERNATIVE UPACC:
O43291; A8K667; B4DLU1; O00271; O14895; Q5TZQ3; Q969E0

BACKGROUND:
The protein Kunitz-type protease inhibitor 2, with alternative names Hepatocyte growth factor activator inhibitor type 2 and Placental bikunin, is a key regulator of serine protease activity. It targets enzymes such as HGFAC, plasmin, and kallikrein, playing a critical role in controlling proteolytic processes within the body.

THERAPEUTIC SIGNIFICANCE:
Given its crucial role in congenital secretory diarrhea (Diarrhea 3, secretory sodium), Kunitz-type protease inhibitor 2 represents a promising target for therapeutic intervention. Exploring its function further could lead to novel treatments for this and potentially other related diseases.

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