Focused On-demand Library for Group IID secretory phospholipase A2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9UNK4

UPID:

PA2GD_HUMAN

Alternative names:

PLA2IID; Phosphatidylcholine 2-acylhydrolase 2D; Secretory-type PLA, stroma-associated homolog

Alternative UPACC:

Q9UNK4; A0A087WZT4; A8K2Z1; B1AEL9; Q9UK01

Background:

Group IID secretory phospholipase A2 (sPLA2-IID) is a crucial enzyme that targets extracellular lipids, playing a pivotal role in anti-inflammatory and immunosuppressive functions. It selectively hydrolyzes phospholipids, favoring phosphatidylethanolamines and phosphatidylglycerols, and is instrumental in the synthesis of anti-inflammatory lipid mediators, resolvins, during the resolution phase of acute inflammation. This protein also promotes the differentiation of regulatory T cells, contributing to immune tolerance.

Therapeutic significance:

Understanding the role of Group IID secretory phospholipase A2 could open doors to potential therapeutic strategies. Its involvement in the synthesis of resolvins and promotion of immune tolerance highlights its potential as a target for developing treatments aimed at resolving inflammation and regulating immune responses.