Focused On-demand Library for Catalase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


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


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.


Our high-tech, dedicated method is applied to construct 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
P04040

UPID:
CATA_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P04040; A8K6C0; B2RCZ9; D3DR07; Q2M1U4; Q4VXX5; Q9BWT9; Q9UC85

BACKGROUND:
The enzyme Catalase, identified by the unique identifier P04040, is essential for neutralizing hydrogen peroxide, a reactive oxygen species. By converting hydrogen peroxide into water and oxygen, Catalase safeguards cells from oxidative stress, which can lead to cellular damage and disease. Its function is critical in a wide array of cells, including immune cells and transformed cells, indicating its importance in both normal physiology and disease states.

THERAPEUTIC SIGNIFICANCE:
Given its crucial role in mitigating oxidative damage, Catalase's involvement in Acatalasemia, a disorder marked by a significant reduction in catalase activity, highlights its potential as a target for therapeutic intervention. Exploring Catalase's function further could unveil new avenues for the development of treatments for oxidative stress-related diseases.

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