AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Prostaglandin E synthase 3

Available from Reaxense
Predicted by Alphafold

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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.

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

Q15185

UPID:

TEBP_HUMAN

Alternative names:

Cytosolic prostaglandin E2 synthase; Hsp90 co-chaperone; Progesterone receptor complex p23; Telomerase-binding protein p23

Alternative UPACC:

Q15185; A8K7D0; B4DHP2; B4DP11; B4DP21; Q8WU70

Background:

Prostaglandin E synthase 3, also known as cytosolic prostaglandin E2 synthase, plays a crucial role in the biosynthesis of prostaglandin E2 (PGE2) from prostaglandin H2. This enzyme is involved in various cellular processes, including inflammation and pain management, by catalyzing the oxidoreduction of PGH2 to PGE2. Additionally, it serves as a molecular chaperone, influencing hormone-dependent genomic responses and facilitating HIF alpha proteins hydroxylation, which is essential for cellular oxygen sensing.

Therapeutic significance:

Understanding the role of Prostaglandin E synthase 3 could open doors to potential therapeutic strategies, particularly in the management of inflammatory conditions and pain, as well as in the modulation of hormone-dependent cellular processes.

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