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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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

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 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

Reaxense

upacc

Q9Y2U5

UPID:

M3K2_HUMAN

Alternative names:

MAPK/ERK kinase kinase 2

Alternative UPACC:

Q9Y2U5; B9EG87; Q53QL9; Q53S75; Q59GZ6; Q8NC32; Q9NYK3

Background:

Mitogen-activated protein kinase kinase kinase 2 (MAPK/ERK kinase kinase 2) is a pivotal component in the protein kinase signal transduction cascade. It specifically regulates the JNK and ERK5 pathways through phosphorylation and activation of MAP2K5 and MAP2K7. This protein plays a crucial role in the dynamics of caveolae kiss-and-run, highlighting its importance in cellular signaling and response mechanisms.

Therapeutic significance:

Understanding the role of Mitogen-activated protein kinase kinase kinase 2 could open doors to potential therapeutic strategies. Its involvement in key signaling pathways suggests that modulating its activity could offer new avenues for treating diseases linked to these pathways.