Focused On-demand Library for Trehalase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

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

O43280

UPID:

TREA_HUMAN

Alternative names:

Alpha,alpha-trehalase; Alpha,alpha-trehalose glucohydrolase

Alternative UPACC:

O43280; Q32MB9; Q53FY8

Background:

Trehalase, encoded by the gene with accession number O43280, plays a crucial role in carbohydrate metabolism by hydrolyzing trehalose into glucose. Known alternatively as Alpha,alpha-trehalase and Alpha,alpha-trehalose glucohydrolase, this enzyme is pivotal in the digestion of trehalose, a disaccharide prevalent in mushrooms, baker's yeast products, and dried foods.

Therapeutic significance:

Trehalase deficiency, a condition resulting from mutations in the trehalase gene, manifests as abdominal pain, bloating, and diarrhea. Understanding the role of Trehalase could open doors to potential therapeutic strategies for managing this autosomal recessive disorder.