Focused On-demand Library for Mitogen-activated protein kinase kinase kinase 8

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 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.


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


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P41279

UPID:
M3K8_HUMAN

ALTERNATIVE NAMES:
Cancer Osaka thyroid oncogene; Proto-oncogene c-Cot; Serine/threonine-protein kinase cot; Tumor progression locus 2

ALTERNATIVE UPACC:
P41279; A8K2Q5; D3DRX1; Q14275; Q5T855; Q9HC81

BACKGROUND:
The protein Mitogen-activated protein kinase kinase kinase 8, known by names such as Cancer Osaka thyroid oncogene and Serine/threonine-protein kinase cot, is critical for the LPS-induced TLR4-mediated MAPK/ERK pathway activation in macrophages. This activation is crucial for TNF-alpha production during immune responses. The protein also plays roles in T-helper cell differentiation, IFNG expression in T-cells, and the negative regulation of type I interferon production, which is vital for host resistance to bacterial infection. It activates the MAPK/ERK pathway in response to IL1 and TNF, but not insulin, leading to lipolysis in adipocytes, and is involved in the regulation of immunoglobulin production and cell cycle.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Mitogen-activated protein kinase kinase kinase 8 could open doors to potential therapeutic strategies.

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