Focused On-demand Library for Receptor-interacting serine/threonine-protein kinase 3

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


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


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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
Q9Y572

UPID:
RIPK3_HUMAN

ALTERNATIVE NAMES:
RIP-like protein kinase 3; Receptor-interacting protein 3

ALTERNATIVE UPACC:
Q9Y572; B4DJL9; C4AM87; Q5J795; Q5J796; Q6P5Y1

BACKGROUND:
The Receptor-interacting serine/threonine-protein kinase 3, known as RIPK3, plays a crucial role in cell death processes, including necroptosis and apoptosis. Activation by ZBP1 triggers RIPK3, leading to the phosphorylation of MLKL and subsequent programmed necrosis. Beyond cell death, RIPK3 interacts with metabolic enzymes and modifies cellular responses to viral infections, highlighting its multifunctional nature. Its involvement in restricting viral replication, particularly in response to Zika virus, through a unique metabolic pathway, underscores its potential as a target in antiviral strategies.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Receptor-interacting serine/threonine-protein kinase 3 could open doors to potential therapeutic strategies.

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