Focused On-demand Library for Platelet-activating factor acetylhydrolase

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

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

Q13093

UPID:

PAFA_HUMAN

Alternative names:

1-alkyl-2-acetylglycerophosphocholine esterase; 2-acetyl-1-alkylglycerophosphocholine esterase; Group-VIIA phospholipase A2; LDL-associated phospholipase A2; PAF 2-acylhydrolase

Alternative UPACC:

Q13093; A5HTT5; Q15692; Q5VTT1; Q8IVA2

Background:

Platelet-activating factor acetylhydrolase, known by its alternative names such as 1-alkyl-2-acetylglycerophosphocholine esterase and Group-VIIA phospholipase A2, plays a pivotal role in phospholipid catabolism during inflammatory and oxidative stress response. It specifically targets phospholipids, hydrolyzing the ester bond of fatty acyl groups, and is instrumental in inactivating platelet-activating factor (PAF), a potent pro-inflammatory signaling lipid.

Therapeutic significance:

The enzyme's deficiency is linked to exacerbated responses to inflammatory agents, manifesting in diseases like Platelet-activating factor acetylhydrolase deficiency, Asthma, and Atopic hypersensitivity. Understanding its role could lead to novel therapeutic strategies for these conditions, highlighting its importance in drug discovery for inflammatory and respiratory diseases.