Focused On-demand Library for Tyrosine-protein kinase JAK1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
P23458

UPID:
JAK1_HUMAN

ALTERNATIVE NAMES:
Janus kinase 1

ALTERNATIVE UPACC:
P23458; Q59GQ2; Q9UD26

BACKGROUND:
The Tyrosine-protein kinase JAK1, alternatively named Janus kinase 1, is integral to the signaling pathways of IFN-alpha/beta/gamma. It serves as a crucial kinase partner for the IL-2 and IL-10 receptors, and the IFNAR2 receptor. JAK1's activation of IFNAR2 upon interferon engagement initiates STAT protein docking and further activates STAT signaling through other associated JAK kinases.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Tyrosine-protein kinase JAK1 could open doors to potential therapeutic strategies. Given its key function in immune regulation and its association with autoinflammation, immune dysregulation, and eosinophilia, targeting JAK1 offers a promising avenue for developing new treatments for these complex conditions.

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