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.

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 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's 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.