Focused On-demand Library for Prostaglandin G/H synthase 2

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.

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 our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We use our state-of-the-art dedicated workflow for designing 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.

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

Reaxense

upacc

P35354

UPID:

PGH2_HUMAN

Alternative names:

Cyclooxygenase-2; PHS II; Prostaglandin H2 synthase 2; Prostaglandin-endoperoxide synthase 2

Alternative UPACC:

P35354; A8K802; Q16876

Background:

Prostaglandin G/H synthase 2, also known as Cyclooxygenase-2 (COX-2), plays a pivotal role in the biosynthesis of prostanoids, crucial mediators in inflammation and pain. This enzyme uniquely combines cyclooxygenase and peroxidase activities to convert arachidonic acid into prostaglandin H2 (PGH2), the precursor of pro-inflammatory compounds. COX-2's ability to also process other polyunsaturated fatty acids underscores its versatile role in cellular signaling and homeostasis.

Therapeutic significance:

Understanding the role of Prostaglandin G/H synthase 2 could open doors to potential therapeutic strategies. Its central function in inflammation and pain response makes it a prime target for developing anti-inflammatory and analgesic drugs, offering hope for conditions characterized by chronic inflammation and pain.