Focused On-demand Library for Thioredoxin

Focused On-demand Libraries - Reaxense 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.

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

P10599

UPID:

THIO_HUMAN

Alternative names:

ATL-derived factor; Surface-associated sulphydryl protein

Alternative UPACC:

P10599; B1ALW1; O60744; Q53X69; Q96KI3; Q9UDG5

Background:

Thioredoxin, identified by the accession number P10599, is a pivotal protein that engages in redox reactions, transforming its active center dithiol to a disulfide. It facilitates dithiol-disulfide exchange reactions and plays a crucial role in the reversible S-nitrosylation of cysteine residues, responding to intracellular nitric oxide. This protein is instrumental in inhibiting caspase-3 activity through nitrosylation, and it enhances FOS/JUN AP-1 DNA-binding activity in ionizing radiation cells, thereby stimulating AP-1 transcriptional activity.

Therapeutic significance:

Understanding the role of Thioredoxin could open doors to potential therapeutic strategies.