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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
P19525

UPID:
E2AK2_HUMAN

ALTERNATIVE NAMES:
Eukaryotic translation initiation factor 2-alpha kinase 2; Interferon-inducible RNA-dependent protein kinase; P1/eIF-2A protein kinase; Protein kinase RNA-activated; Tyrosine-protein kinase EIF2AK2; p68 kinase

ALTERNATIVE UPACC:
P19525; A8K3P0; D6W584; E9PC80; Q52M43; Q7Z6F6; Q9UIR4

BACKGROUND:
The protein kinase EIF2AK2, known for its antiviral activity against a wide range of viruses, is a key player in the innate immune system. By phosphorylating EIF2S1/eIF-2-alpha, it inhibits viral and cellular protein synthesis, initiating an integrated stress response. EIF2AK2 also regulates signal transduction, apoptosis, and cell differentiation, showcasing its versatility in cellular functions.

THERAPEUTIC SIGNIFICANCE:
Given EIF2AK2's critical role in diseases like Leukoencephalopathy and Dystonia 33, targeting this protein could lead to innovative treatments. Exploring EIF2AK2's functions further could unveil new therapeutic avenues, emphasizing the importance of research in this area.

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