Focused On-demand Library for Dual specificity mitogen-activated protein kinase kinase 6

Details

Focused On-demand Libraries - Receptor.AI 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.


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.


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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P52564

UPID:
MP2K6_HUMAN

ALTERNATIVE NAMES:
MAPK/ERK kinase 6; Stress-activated protein kinase kinase 3

ALTERNATIVE UPACC:
P52564

BACKGROUND:
The protein MAPK/ERK kinase 6, also known as Stress-activated protein kinase kinase 3, is an essential component of the p38 MAP kinase pathway. It is involved in cellular responses to cytokines and stresses, playing a significant role in osteoclast differentiation, endochondral ossification, and apoptotic cell death in thymocytes. Its activation leads to the phosphorylation of various MAP kinases and transcription factors, crucial for gene expression in response to IL-6, IFNG, and IL-12 stimulation.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of MAPK/ERK kinase 6 could open doors to potential therapeutic strategies.

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