Focused On-demand Library for Thioredoxin

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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.