Focused On-demand Library for Group 3 secretory phospholipase A2

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.

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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.

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

Q9NZ20

UPID:

PA2G3_HUMAN

Alternative names:

Group III secretory phospholipase A2; Phosphatidylcholine 2-acylhydrolase 3

Alternative UPACC:

Q9NZ20; O95768

Background:

Group 3 secretory phospholipase A2 (sPLA2-III), also known as Phosphatidylcholine 2-acylhydrolase 3, plays a pivotal role in phospholipid metabolism, impacting various physiological processes. It targets extracellular phospholipids, hydrolyzing the ester bond of fatty acyl groups, contributing to lipid remodeling in LDL and HDL particles. This enzyme is involved in macrophage differentiation, mast cell maturation, sperm cell motility, and ciliogenesis regulation. Its activity is linked to the production of immunomodulatory lipids like prostaglandin E2, crucial in inflammation and tumorigenesis.

Therapeutic significance:

Understanding the role of Group 3 secretory phospholipase A2 could open doors to potential therapeutic strategies, particularly in managing cardiovascular diseases, reproductive health issues, and inflammatory conditions. Its involvement in lipid metabolism and immune response modulation presents a promising target for drug discovery.