Focused On-demand Library for Catalase

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 utilise our cutting-edge, exclusive workflow to develop 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P04040

UPID:

CATA_HUMAN

Alternative names:

Alternative UPACC:

P04040; A8K6C0; B2RCZ9; D3DR07; Q2M1U4; Q4VXX5; Q9BWT9; Q9UC85

Background:

Catalase, encoded by the gene with accession number P04040, plays a crucial role in cellular defense mechanisms. It catalyzes the decomposition of hydrogen peroxide, a potentially harmful byproduct of cellular metabolism, into water and oxygen. This action is vital for protecting cells from oxidative damage. Catalase's activity is pivotal in various cell types, including T-cells, B-cells, and fibroblast cells, highlighting its broad significance in cell growth and survival.

Therapeutic significance:

The association of Catalase with Acatalasemia, a metabolic disorder characterized by the near absence of catalase activity, underscores its therapeutic potential. Understanding the role of Catalase could open doors to potential therapeutic strategies for treating or managing Acatalasemia and possibly other oxidative stress-related conditions.