AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serum paraoxonase/lactonase 3

Available from Reaxense
Predicted by Alphafold

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.

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 in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q15166

UPID:

PON3_HUMAN

Alternative names:

-

Alternative UPACC:

Q15166; A4D1H8; O75855; O76060; Q6IRU9; Q8IX97; Q9BZH9

Background:

Serum paraoxonase/lactonase 3, encoded by the gene with accession number Q15166, exhibits enzymatic activity towards a variety of substrates, including organophosphates and aromatic carboxylic acid esters. It is particularly effective in hydrolyzing lactones, such as those found in statin prodrugs like lovastatin, as well as aromatic lactones and certain ring lactones with aliphatic substituents.

Therapeutic significance:

Understanding the role of Serum paraoxonase/lactonase 3 could open doors to potential therapeutic strategies. Its ability to hydrolyze various lactones, including statin prodrugs, suggests a potential role in modulating drug efficacy and metabolism, which could be pivotal in the development of treatments for cardiovascular diseases and beyond.

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