Focused On-demand Library for Platelet-activating factor acetylhydrolase

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create 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 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

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.