Focused On-demand Library for MAP kinase-interacting serine/threonine-protein kinase 2

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.


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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Q9HBH9

UPID:
MKNK2_HUMAN

ALTERNATIVE NAMES:
MAP kinase signal-integrating kinase 2

ALTERNATIVE UPACC:
Q9HBH9; Q6GPI3; Q9HBH8; Q9UHR0; Q9Y2N6

BACKGROUND:
The protein MAP kinase-interacting serine/threonine-protein kinase 2, with alternative name MAP kinase signal-integrating kinase 2, is crucial for environmental stress response, cytokine signaling, and translation regulation by phosphorylating EIF4E. It also plays a role in anti-leukemic responses and anti-apoptotic signaling, highlighting its importance in cellular processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of MAP kinase-interacting serine/threonine-protein kinase 2 offers a promising avenue for developing novel therapeutic approaches.

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