AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Tyrosine-protein kinase JAK2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 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

Reaxense

upacc

O60674

UPID:

JAK2_HUMAN

Alternative names:

Janus kinase 2

Alternative UPACC:

O60674; O14636; O75297

Background:

Tyrosine-protein kinase JAK2, also known as Janus kinase 2, plays a pivotal role in cell growth, development, differentiation, and histone modifications. It is crucial in signaling for both innate and adaptive immunity, mediating signal transduction associated with various receptors, including growth hormone and erythropoietin receptors. JAK2's involvement in phosphorylating STAT proteins leads to gene transcription activation essential for various biological processes.

Therapeutic significance:

JAK2's mutation or dysfunction is linked to several hematopoietic disorders such as Polycythemia vera, Thrombocythemia, and Myelofibrosis, highlighting its role in cell proliferation and hematopoiesis. Understanding JAK2's mechanisms offers potential therapeutic strategies for these conditions, emphasizing the importance of targeted drug discovery efforts to modulate its activity.

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