Focused On-demand Library for Prostaglandin-H2 D-isomerase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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.

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

P41222

UPID:

PTGDS_HUMAN

Alternative names:

Beta-trace protein; Cerebrin-28; Glutathione-independent PGD synthase; Lipocalin-type prostaglandin-D synthase; Prostaglandin-D2 synthase

Alternative UPACC:

P41222; B2R727; Q5SQ10; Q7M4P3; Q9UC22; Q9UCC9; Q9UCD9

Background:

Prostaglandin-H2 D-isomerase, known by names such as Beta-trace protein and Lipocalin-type prostaglandin-D synthase, plays a pivotal role in various physiological processes. It catalyzes the conversion of PGH2 to PGD2, crucial for smooth muscle functions and platelet aggregation inhibition. Its involvement extends to CNS functions, including sedation and NREM sleep, and it acts as a transporter for lipophilic molecules, contributing to the integrity of several blood-tissue barriers.

Therapeutic significance:

Understanding the role of Prostaglandin-H2 D-isomerase could open doors to potential therapeutic strategies.