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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

P49137

UPID:

MAPK2_HUMAN

Alternative names:

Alternative UPACC:

P49137; Q5SY30; Q5SY41; Q8IYD6

Background:

MAP kinase-activated protein kinase 2 (MAPKAPK2) is a pivotal serine/threonine-protein kinase that plays a crucial role in various cellular processes, including stress response, cytokine production, and cell cycle control. It is activated by MAP kinase p38-alpha/MAPK14 upon stress, leading to the phosphorylation of numerous substrates involved in critical cellular functions.

Therapeutic significance:

Understanding the role of MAP kinase-activated protein kinase 2 could open doors to potential therapeutic strategies. Its involvement in key cellular processes such as the DNA damage response, cytokine production, and cell migration positions it as a promising target for drug discovery efforts aimed at treating diseases with underlying stress response and cell cycle control dysregulation.