Focused On-demand Library for Myeloperoxidase

Details

Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
P05164

UPID:
PERM_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P05164; A1L4B8; Q14862; Q4PJH5; Q9UCL7

BACKGROUND:
The enzyme Myeloperoxidase, central to the antimicrobial defense system, is responsible for generating toxic intermediates, including hypochlorous acid, that target a wide range of pathogens. Its action extends beyond antimicrobial activity, as it also modulates the oxidation of low-density lipoprotein (LDL) particles through the cleavage of alpha-1-microglobulin, contributing to vascular health.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Myeloperoxidase could open doors to potential therapeutic strategies. Its involvement in Myeloperoxidase deficiency, characterized by reduced enzyme activity and increased susceptibility to infections, particularly candidiasis, highlights its potential as a target for therapeutic intervention in immune-related disorders.

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