Focused On-demand Library for Prostaglandin E synthase

Focused On-demand Libraries - Reaxense 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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.