AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Glutathione-specific gamma-glutamylcyclotransferase 1

Available from Reaxense
Predicted by Alphafold

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.

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 our associate 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.

We use our state-of-the-art dedicated workflow for designing focused 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

Q9BUX1

UPID:

CHAC1_HUMAN

Alternative names:

Blocks Notch protein; Cation transport regulator-like protein 1

Alternative UPACC:

Q9BUX1; Q0VIA0

Background:

Glutathione-specific gamma-glutamylcyclotransferase 1, also known as Blocks Notch protein and Cation transport regulator-like protein 1, plays a pivotal role in cellular processes. It catalyzes the cleavage of glutathione, contributing to apoptosis initiation and execution. Furthermore, it acts as a pro-apoptotic component in the unfolded protein response pathway and negatively regulates the Notch signaling pathway, promoting neurogenesis in embryos.

Therapeutic significance:

Understanding the role of Glutathione-specific gamma-glutamylcyclotransferase 1 could open doors to potential therapeutic strategies.

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