Focused On-demand Library for Prostaglandin E synthase 3

Details

Focused On-demand Libraries - Receptor.AI 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 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 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.


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
Receptor.AI
 
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:
The protein Prostaglandin E synthase 3, with alternative names such as Hsp90 co-chaperone and Telomerase-binding protein p23, is pivotal in prostaglandin E2 synthesis. It acts as a cytosolic enzyme catalyzing the conversion of PGH2 to PGE2, a key mediator in inflammation and pain pathways. Beyond its enzymatic role, it disrupts receptor-mediated transcriptional activation and promotes the assembly of transcriptional regulatory complexes, playing a significant role in cellular response to hormones and oxygen levels.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifaceted functions of Prostaglandin E synthase 3 offers promising avenues for developing novel therapeutic interventions in diseases characterized by inflammation and aberrant hormone responses.

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