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.

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's 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.