Focused On-demand Library for Tyrosine-protein kinase HCK

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.


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.


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.


Our top-notch dedicated system is used to design specialised 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
P08631

UPID:
HCK_HUMAN

ALTERNATIVE NAMES:
Hematopoietic cell kinase; Hemopoietic cell kinase; p59-HCK/p60-HCK; p59Hck; p61Hck

ALTERNATIVE UPACC:
P08631; A8K1I1; B4DQB6; E1P5M2; Q29RX1; Q2VPE2; Q504R5; Q5T7K1; Q5T7K2; Q96CC0; Q9H5Y5; Q9NUA4; Q9UMJ5

BACKGROUND:
The Tyrosine-protein kinase HCK, with alternative names such as Hemopoietic cell kinase and p59-HCK/p60-HCK, is integral to immune cell function. It mediates signals from cell surface receptors, affecting cell adhesion, survival, and proliferation. HCK is involved in the activation of NADPH oxidase during phagocytosis and plays a role in the inflammatory response by promoting the release of inflammatory molecules.

THERAPEUTIC SIGNIFICANCE:
Given HCK's critical role in Autoinflammation with pulmonary and cutaneous vasculitis, targeting this kinase could offer a promising avenue for therapeutic intervention. The disease's link to HCK underscores the importance of further research into the kinase's functions and mechanisms, potentially leading to breakthrough treatments for affected individuals.

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