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.
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.
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.
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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q9NS18
UPID:
GLRX2_HUMAN
Alternative names:
-
Alternative UPACC:
Q9NS18; Q3LR69; Q7L1N7; Q96JC0; Q9Y3D4
Background:
Glutaredoxin-2, located in mitochondria, plays a crucial role in maintaining redox homeostasis, especially during oxidative stress-induced apoptosis. It acts as an efficient catalyst in monothiol reactions, interacting with glutathione and thioredoxin reductase to support both monothiol and dithiol reactions. This protein is pivotal in regulating superoxide production by catalyzing the glutathionylation and deglutathionylation of mitochondrial complex I.
Therapeutic significance:
Understanding the role of Glutaredoxin-2 could open doors to potential therapeutic strategies.