Focused On-demand Library for Mitogen-activated protein kinase kinase kinase kinase 4

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.


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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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
O95819

UPID:
M4K4_HUMAN

ALTERNATIVE NAMES:
HPK/GCK-like kinase HGK; MAPK/ERK kinase kinase kinase 4; Nck-interacting kinase

ALTERNATIVE UPACC:
O95819; E7ESS2; O75172; Q9NST7

BACKGROUND:
The protein Mitogen-activated protein kinase kinase kinase kinase 4, with alternative names such as HPK/GCK-like kinase HGK, MAPK/ERK kinase kinase kinase 4, and Nck-interacting kinase, is crucial in the cellular response to environmental stress and cytokines, including TNF-alpha. It functions upstream of the JUN N-terminal pathway and is responsible for the phosphorylation of SMAD1 on Thr-322, indicating its significant role in signal transduction mechanisms.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Mitogen-activated protein kinase kinase kinase kinase 4 offers a promising avenue for the development of novel therapeutic approaches. Its involvement in key signaling pathways related to stress responses and cytokine mediation highlights its potential as a therapeutic target in drug discovery, aiming to harness its biological activities for disease intervention.

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