Focused On-demand Library for Dual specificity mitogen-activated protein kinase kinase 1

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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.

Our high-tech, dedicated method is applied to construct targeted 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.

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

Q02750

UPID:

MP2K1_HUMAN

Alternative names:

ERK activator kinase 1; MAPK/ERK kinase 1

Alternative UPACC:

Q02750

Background:

Dual specificity mitogen-activated protein kinase kinase 1, also known as ERK activator kinase 1 or MAPK/ERK kinase 1, plays a pivotal role in the MAP kinase signal transduction pathway. It is instrumental in mediating the effects of extracellular signals such as growth factors, leading to diverse biological functions including cell growth and differentiation.

Therapeutic significance:

The protein's involvement in Cardiofaciocutaneous syndrome 3 and isolated Melorheostosis highlights its clinical significance. Understanding the role of Dual specificity mitogen-activated protein kinase kinase 1 could open doors to potential therapeutic strategies for these conditions.