AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Tyrosine-protein kinase JAK1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.

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