Focused On-demand Library for Glutathione S-transferase theta-2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P0CG29

UPID:

GST2_HUMAN

Alternative names:

GST class-theta-2

Alternative UPACC:

P0CG29; O60665; P30712; Q6IPV7; Q9HD76

Background:

Glutathione S-transferase theta-2 (GSTT2) is a crucial enzyme in the detoxification process, catalyzing the conjugation of reduced glutathione to a wide array of hydrophobic electrophiles. This process is vital for the metabolism and elimination of toxins. GSTT2 also exhibits sulfatase activity, further contributing to its role in cellular detoxification.

Therapeutic significance:

Understanding the role of Glutathione S-transferase theta-2 could open doors to potential therapeutic strategies. Its involvement in detoxification processes positions it as a key target for enhancing drug metabolism and reducing drug-induced toxicity, offering a promising avenue for the development of novel detoxification therapies.