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.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9BRA2
UPID:
TXD17_HUMAN
Alternative names:
14 kDa thioredoxin-related protein; Protein 42-9-9; Thioredoxin-like protein 5
Alternative UPACC:
Q9BRA2; A8K7E8
Background:
Thioredoxin domain-containing protein 17, also known as 14 kDa thioredoxin-related protein, Protein 42-9-9, and Thioredoxin-like protein 5, plays a crucial role in cellular redox processes. It functions as a disulfide reductase, engaging in redox reactions by reversible oxidation of its active center from dithiol to disulfide, facilitating dithiol-disulfide exchange reactions. This protein is instrumental in modulating TNF-alpha signaling and NF-kappa-B activation and possesses peroxidase activity, contributing to cellular hydrogen peroxide elimination.
Therapeutic significance:
Understanding the role of Thioredoxin domain-containing protein 17 could open doors to potential therapeutic strategies.