Focused On-demand Library for Cytosolic phospholipase A2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P47712

UPID:

PA24A_HUMAN

Alternative names:

Phospholipase A2 group IVA

Alternative UPACC:

P47712; B1AKG4; Q29R80

Background:

Cytosolic phospholipase A2 (cPLA2), also known as Phospholipase A2 group IVA, plays a pivotal role in membrane lipid remodeling and the biosynthesis of lipid mediators crucial for the inflammatory response. It exhibits calcium-dependent phospholipase and lysophospholipase activities, primarily hydrolyzing the sn-2 position of phospholipids to release arachidonic acid, a precursor for eicosanoid biosynthesis. This enzyme's action is essential for various physiological processes, including embryo implantation and parturition.

Therapeutic significance:

The enzyme's involvement in gastrointestinal ulceration, recurrent, with dysfunctional platelets, underscores its therapeutic significance. Targeting cPLA2 could offer novel treatment avenues for managing this autosomal recessive disorder, characterized by gastrointestinal bleeding, chronic anemia, and platelet dysfunction, by modulating eicosanoid synthesis and inflammatory responses.