Focused On-demand Library for Prostaglandin G/H synthase 2

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.


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 Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
P35354

UPID:
PGH2_HUMAN

ALTERNATIVE NAMES:
Cyclooxygenase-2; PHS II; Prostaglandin H2 synthase 2; Prostaglandin-endoperoxide synthase 2

ALTERNATIVE UPACC:
P35354; A8K802; Q16876

BACKGROUND:
The enzyme Prostaglandin-endoperoxide synthase 2, widely known as COX-2, is integral to the production of prostanoids, including prostaglandins and thromboxanes, from arachidonic acid. These molecules are key players in the inflammatory process and pain mechanism. COX-2's dual action of oxygenating and reducing its substrates is essential for the synthesis of PGH2, a fundamental step in the pathway leading to inflammation and pain signaling.

THERAPEUTIC SIGNIFICANCE:
The exploration of Prostaglandin-endoperoxide synthase 2's function illuminates pathways for novel therapeutic interventions. Given its crucial role in mediating inflammation and pain, targeting COX-2 offers a strategic approach to treat a variety of inflammatory diseases, potentially revolutionizing pain management and anti-inflammatory treatments.

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