Focused On-demand Library for Glutathione S-transferase A1

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.

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.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.