Focused On-demand Library for Dual specificity mitogen-activated protein 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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 sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P36507

UPID:

MP2K2_HUMAN

Alternative names:

ERK activator kinase 2; MAPK/ERK kinase 2

Alternative UPACC:

P36507

Background:

Dual specificity mitogen-activated protein kinase kinase 2, also known as ERK activator kinase 2 or MAPK/ERK kinase 2, plays a pivotal role in cellular signaling by catalyzing the phosphorylation of threonine and tyrosine residues in MAP kinases. It is instrumental in activating ERK1 and ERK2 MAP kinases, and its interaction with KSR1 or KSR2 facilitates BRAF activation, highlighting its central role in cell proliferation and differentiation processes.

Therapeutic significance:

The protein's involvement in Cardiofaciocutaneous syndrome 4, characterized by heart defects, intellectual disability, and distinctive facial features, underscores its therapeutic significance. Understanding the role of Dual specificity mitogen-activated protein kinase kinase 2 could open doors to potential therapeutic strategies for managing this complex disorder.