Focused On-demand Library for MAP kinase-activated protein kinase 5

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.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q8IW41

UPID:

MAPK5_HUMAN

Alternative names:

p38-regulated/activated protein kinase

Alternative UPACC:

Q8IW41; B3KVA5; O60491; Q86X46; Q9BVX9; Q9UG86

Background:

MAP kinase-activated protein kinase 5, also known as p38-regulated/activated protein kinase, plays a pivotal role in mTORC1 signaling and post-transcriptional regulation. It phosphorylates several key proteins including FOXO3, ERK3/MAPK6, and p53/TP53, acting as a tumor suppressor and mediating Ras-induced senescence. Its involvement in the atypical MAPK signaling pathway underscores its complex regulatory functions in cellular processes.

Therapeutic significance:

Given its role in tumor suppression and regulation of critical signaling pathways, MAP kinase-activated protein kinase 5 holds significant therapeutic potential. Understanding its mechanisms could lead to novel interventions for Neurocardiofaciodigital syndrome, characterized by developmental delay and congenital defects, and potentially other diseases linked to dysregulated mTORC1 signaling and cellular senescence.