AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serine/threonine-protein kinase VRK2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q86Y07

UPID:

VRK2_HUMAN

Alternative names:

Vaccinia-related kinase 2

Alternative UPACC:

Q86Y07; B4DKL0; D6W5D4; D6W5D6; Q49AK9; Q53EU9; Q53S39; Q53S77; Q53TU1; Q86Y08; Q86Y09; Q86Y10; Q86Y11; Q86Y12; Q8IXI5; Q99987

Background:

Serine/threonine-protein kinase VRK2, also known as Vaccinia-related kinase 2, plays a pivotal role in regulating several signal transduction pathways. It modulates the stress response to hypoxia and cytokines, such as interleukin-1 beta, through its interaction with MAPK8IP1, assembling MAPK complexes. VRK2's activity includes phosphorylating 'Thr-18' of p53/TP53 and histone H3, influencing p53/TP53 stability and activity by reducing its ubiquitination and promoting acetylation.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase VRK2 could open doors to potential therapeutic strategies.

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