Focused On-demand Library for Glutathione S-transferase A1

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.

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.

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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P08263

UPID:

GSTA1_HUMAN

Alternative names:

13-hydroperoxyoctadecadienoate peroxidase; Androst-5-ene-3,17-dione isomerase; GST HA subunit 1; GST class-alpha member 1; GST-epsilon; GSTA1-1; GTH1

Alternative UPACC:

P08263; Q14750; Q5GHF8; Q5SZC1

Background:

Glutathione S-transferase A1 (GSTA1) plays a pivotal role in cellular detoxification, catalyzing the conjugation of glutathione to a wide array of harmful compounds. It is involved in the metabolism of prostaglandins and hormone biosynthesis, highlighting its importance in physiological processes. Known by several names, including GST HA subunit 1 and GST-epsilon, GSTA1's activity extends to the metabolism of oxidized fatty acids, showcasing its broad substrate specificity.

Therapeutic significance:

Understanding the role of Glutathione S-transferase A1 could open doors to potential therapeutic strategies. Its involvement in detoxification and hormone regulation positions it as a key target for drug discovery, aiming to modulate its activity in disease contexts.