Focused On-demand Library for Prostaglandin E synthase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

O14684

UPID:

PTGES_HUMAN

Alternative names:

Glutathione peroxidase PTGES; Glutathione transferase PTGES; Microsomal glutathione S-transferase 1-like 1; Microsomal prostaglandin E synthase 1; p53-induced gene 12 protein

Alternative UPACC:

O14684; O14900; Q5SZC0

Background:

Prostaglandin E synthase, known by alternative names such as Glutathione peroxidase PTGES and Microsomal prostaglandin E synthase 1, is pivotal in the cyclooxygenase-2-mediated prostaglandin E2 biosynthetic pathway. This enzyme catalyzes the conversion of prostaglandin endoperoxide H2 to prostaglandin E2, a process crucial for inflammation response, fever, and pain management. It also possesses activities in the oxidoreduction of endocannabinoids and has glutathione transferase and peroxidase activities.

Therapeutic significance:

Understanding the role of Prostaglandin E synthase could open doors to potential therapeutic strategies, especially in managing inflammation, fever, and pain, highlighting its significance in drug discovery.