AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serine/threonine-protein kinase N1

Available from Reaxense
Predicted by Alphafold

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.

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 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q16512

UPID:

PKN1_HUMAN

Alternative names:

Protease-activated kinase 1; Protein kinase C-like 1; Protein kinase C-like PKN; Protein kinase PKN-alpha; Protein-kinase C-related kinase 1; Serine-threonine protein kinase N

Alternative UPACC:

Q16512; A8K7W5; B2R9R4; B3KVN3; Q15143; Q504U4; Q8IUV5; Q9UD44

Background:

Serine/threonine-protein kinase N1, known by alternative names such as Protease-activated kinase 1 and Protein kinase C-like 1, plays a pivotal role in cellular processes including regulation of the actin cytoskeleton, cell migration, and transcription regulation. It is involved in signaling cascades initiated by the adrenergic receptor ADRA1B, leading to MAPK14 activation. This kinase is crucial for phosphorylating proteins like VIM and neurofilament proteins, impacting their polymerization, and it also modulates the assembly of tubulin by phosphorylating MAPT/Tau.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase N1 could open doors to potential therapeutic strategies.

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