Focused On-demand Library for Tyrosine-protein kinase JAK1

Focused On-demand Libraries - Reaxense 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 our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

upacc

P23458

UPID:

JAK1_HUMAN

Alternative names:

Janus kinase 1

Alternative UPACC:

P23458; Q59GQ2; Q9UD26

Background:

Tyrosine-protein kinase JAK1, also known as Janus kinase 1, plays a pivotal role in the IFN-alpha/beta/gamma signal pathway. It acts as a kinase partner for the interleukin (IL)-2 and IL-10 receptors, as well as the type I interferon receptor IFNAR2. Upon interferon binding, JAK1 phosphorylates and activates IFNAR2, facilitating STAT protein docking and signaling through the transactivation of other JAK kinases.

Therapeutic significance:

JAK1's involvement in autoinflammation, immune dysregulation, and eosinophilia highlights its potential as a therapeutic target. This protein's critical role in immune response modulation and chronic inflammation suggests that targeting JAK1 could lead to innovative treatments for related autoimmune and inflammatory disorders.