Focused On-demand Library for MAP kinase-activated protein kinase 2

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.


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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P49137

UPID:
MAPK2_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P49137; Q5SY30; Q5SY41; Q8IYD6

BACKGROUND:
The enzyme MAP kinase-activated protein kinase 2 is central to the cellular response to stress, mediating processes like cytokine production, chromatin remodeling, and transcriptional regulation. It achieves this through phosphorylation of a wide array of substrates upon activation by MAP kinase p38-alpha/MAPK14, highlighting its versatile role in cell biology.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of MAP kinase-activated protein kinase 2 offers a pathway to novel therapeutic interventions. Given its broad involvement in cellular stress responses, inflammation, and cell cycle regulation, targeting this kinase could lead to breakthroughs in treating conditions where these processes are disrupted.

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