Focused On-demand Library for Glutathione S-transferase A1

Focused On-demand Libraries - Receptor.AI Collaboration


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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
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:
The enzyme Glutathione S-transferase A1, with alternative names such as GSTA1-1 and GTH1, is crucial for the detoxification pathway, facilitating the removal of toxic substances by conjugation with glutathione. Its activities include the isomerization of hormones and the reduction of lipid peroxides, underscoring its versatile role in maintaining cellular health and homeostasis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Glutathione S-transferase A1 offers a promising avenue for the development of novel therapeutic approaches. By targeting this enzyme, researchers aim to harness its detoxifying capabilities to treat or prevent diseases associated with oxidative stress and toxin accumulation.

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