AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lactoperoxidase

Available from Reaxense
Predicted by Alphafold

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P22079

UPID:

PERL_HUMAN

Alternative names:

Salivary peroxidase

Alternative UPACC:

P22079; A5JUY4; E7EMJ3; Q13408; Q3KNQ2

Background:

Lactoperoxidase, also known as Salivary peroxidase, is a heme-containing oxidoreductase pivotal in the body's defense mechanism. It catalyzes the conversion of thiocyanate and iodide into antimicrobial agents in the presence of hydrogen peroxide. This enzyme is present in mammary and salivary gland secretions, playing a crucial role in airway host defense against infections by inactivating a wide range of micro-organisms, including Pseudomonas aeruginosa.

Therapeutic significance:

Understanding the role of Lactoperoxidase could open doors to potential therapeutic strategies. Its ability to maintain appropriate cellular levels of hydrogen peroxide and protect cells from hydrogen peroxide-caused injuries and inflammation highlights its potential in therapeutic applications aimed at enhancing host defense mechanisms.

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