Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 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
Q59H18

UPID:
TNI3K_HUMAN

ALTERNATIVE NAMES:
Cardiac ankyrin repeat kinase; Cardiac troponin I-interacting kinase; TNNI3-interacting kinase

ALTERNATIVE UPACC:
Q59H18; Q17RN0; Q49AR1; Q6MZS9; Q9Y2V6

BACKGROUND:
The Serine/threonine-protein kinase TNNI3K, known for its alternative names such as Cardiac ankyrin repeat kinase, plays a significant role in the heart's physiological processes. This protein's involvement in cardiac muscle functionality underscores its importance in maintaining cardiac health.

THERAPEUTIC SIGNIFICANCE:
Linked to Cardiac conduction disease with or without dilated cardiomyopathy, Serine/threonine-protein kinase TNNI3K's association with this cardiac disorder highlights its potential as a target for therapeutic intervention. Exploring the functions of this kinase could lead to novel treatments for patients suffering from heart diseases.

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