Focused On-demand Library for Phospholipase A2

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

Fig. 1. The sreening 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.

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

P04054

UPID:

PA21B_HUMAN

Alternative names:

Group IB phospholipase A2; Phosphatidylcholine 2-acylhydrolase 1B

Alternative UPACC:

P04054; B2R4H5; Q3KPI1

Background:

Phospholipase A2, known as Group IB phospholipase A2 or Phosphatidylcholine 2-acylhydrolase 1B, plays a pivotal role in the intestinal tract by targeting dietary phospholipids. It exhibits a preference for phosphatidylethanolamines and phosphatidylglycerols, crucial for the biosynthesis of N-acyl ethanolamines, which regulate energy metabolism and inflammation. Additionally, its interaction with the PLA2R1 receptor influences podocyte survival and glomerular homeostasis, showcasing its systemic importance.

Therapeutic significance:

Understanding the role of Phospholipase A2 could open doors to potential therapeutic strategies, particularly in managing diseases related to energy metabolism, inflammation, and kidney function.