Focused On-demand Library for Prostaglandin E synthase 3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the 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.