AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for cGMP-dependent protein kinase 1

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct 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

Q13976

UPID:

KGP1_HUMAN

Alternative names:

cGMP-dependent protein kinase I

Alternative UPACC:

Q13976; A5YM56; B3KSF3; E2PU10; P14619; Q5JP05; Q5JSJ6; Q6P5T7

Background:

cGMP-dependent protein kinase 1 (cGMP-dependent protein kinase I) plays a pivotal role in the nitric oxide (NO)/cGMP signaling pathway. It is activated by GMP binding, leading to the phosphorylation of various proteins that influence cellular processes including smooth muscle contraction, platelet activation, cardiac function, and gene expression. This kinase is crucial in regulating intracellular calcium levels and smooth muscle relaxation through multiple pathways.

Therapeutic significance:

The involvement of cGMP-dependent protein kinase 1 in familial thoracic aortic aneurysm 8 highlights its potential as a therapeutic target. Understanding the role of this protein could open doors to potential therapeutic strategies for treating cardiovascular diseases characterized by alterations in smooth muscle function and vascular integrity.

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