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

Details

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q8IW41

UPID:
MAPK5_HUMAN

ALTERNATIVE NAMES:
p38-regulated/activated protein kinase

ALTERNATIVE UPACC:
Q8IW41; B3KVA5; O60491; Q86X46; Q9BVX9; Q9UG86

BACKGROUND:
The protein MAP kinase-activated protein kinase 5, alternatively known as p38-regulated/activated protein kinase, is integral to mTORC1 signaling and the post-transcriptional regulatory landscape. It targets and phosphorylates a range of proteins including FOXO3, ERK3/MAPK6, ERK4/MAPK4, and p53/TP53, serving as a crucial tumor suppressor. Its interaction with atypical MAPKs and subsequent phosphorylation events highlight its complex role in cellular signaling.

THERAPEUTIC SIGNIFICANCE:
MAP kinase-activated protein kinase 5's involvement in key cellular processes, including tumor suppression and mTORC1 signaling regulation, underscores its therapeutic relevance. Exploring its function could unveil new therapeutic strategies for tackling Neurocardiofaciodigital syndrome, which involves severe developmental and congenital anomalies, and possibly other conditions associated with cellular signaling dysregulation.

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