Focused On-demand Library for Prostaglandin E synthase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


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


 

Fig. 1. The screening 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.


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
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:
The enzyme Prostaglandin E synthase, also referred to as Microsomal glutathione S-transferase 1-like 1, plays a central role in the production of prostaglandin E2, responding to inflammatory stimuli. Its functions extend to the oxidoreduction of prostaglandin endoperoxide H2 and endocannabinoids, showcasing its versatility in cellular processes. Additionally, it exhibits glutathione-dependent peroxidase activity, further underlining its importance in cellular defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
The exploration of Prostaglandin E synthase's functions offers promising avenues for therapeutic intervention, particularly in the realms of inflammation and pain relief, underscoring its potential in novel drug development.

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