Focused On-demand Library for Glutathione synthetase

Details

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


Our high-tech, dedicated method is applied to construct targeted 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.


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
Receptor.AI
 
UPACC
P48637

UPID:
GSHB_HUMAN

ALTERNATIVE NAMES:
Glutathione synthase

ALTERNATIVE UPACC:
P48637; B2R697; B6F210; E1P5P9; Q4TTD9

BACKGROUND:
The enzyme Glutathione synthetase, alternatively known as Glutathione synthase, is central to the biosynthesis of glutathione, the most abundant intracellular thiol. Its functions are vital for cell survival, including protection against oxidative stress, involvement in metabolic processes, and regulation of detoxification pathways. The enzyme's significance is further highlighted by its role in ophthalmate biosynthesis in hepatocytes.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Glutathione synthetase could open doors to potential therapeutic strategies. Its direct involvement in diseases such as Glutathione synthetase deficiency, which manifests in both severe and mild forms, highlights the enzyme's potential as a target for therapeutic intervention. Enhancing or modulating its activity could pave the way for treatments of related disorders.

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