AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

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

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Reaxense

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:

Mitogen-activated protein kinase kinase kinase kinase 4, also known as HPK/GCK-like kinase HGK, MAPK/ERK kinase kinase kinase 4, and Nck-interacting kinase, is a serine/threonine kinase. It plays a pivotal role in responding to environmental stress and cytokines like TNF-alpha, acting upstream of the JUN N-terminal pathway. It specifically phosphorylates SMAD1 on Thr-322, showcasing its intricate involvement in cellular signaling pathways.

Therapeutic significance:

Understanding the role of Mitogen-activated protein kinase kinase kinase kinase 4 could open doors to potential therapeutic strategies. Its critical function in cellular stress responses and cytokine signaling pathways positions it as a key target for drug discovery efforts aimed at modulating these fundamental biological processes.

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