Focused On-demand Library for Alpha-protein kinase 1

Details

Focused On-demand Libraries - Receptor.AI 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. Reaxense helps in synthesizing and delivering these compounds.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening 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.


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
Q96QP1

UPID:
ALPK1_HUMAN

ALTERNATIVE NAMES:
Chromosome 4 kinase; Lymphocyte alpha-protein kinase

ALTERNATIVE UPACC:
Q96QP1; B4E3G1; F5H138; Q68CI9; Q6P9F9; Q6ZNK4; Q9P201

BACKGROUND:
The serine/threonine-protein kinase function of Alpha-protein kinase 1 is crucial for detecting bacterial PAMPs and initiating an immune response. Its ability to bind ADP-Heptose and activate TIFA underscores its role in pro-inflammatory NF-kappa-B signaling. Additionally, it may contribute to monosodium urate-induced inflammation and play roles in apical protein transport and ciliogenesis.

THERAPEUTIC SIGNIFICANCE:
Given Alpha-protein kinase 1's critical role in immune response and its association with a unique syndrome involving retinal dystrophy and other systemic symptoms, targeting this protein could offer novel therapeutic avenues. Its multifaceted role in biological systems makes it an intriguing subject for scientific inquiry and drug development.

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