AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Glutathione S-transferase omega-2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9H4Y5

UPID:

GSTO2_HUMAN

Alternative names:

Glutathione S-transferase omega 2-2; Glutathione-dependent dehydroascorbate reductase; Monomethylarsonic acid reductase

Alternative UPACC:

Q9H4Y5; A8K771; B4DJW6; E7ESD6; Q49TW5; Q5GM70; Q5JU15; Q86WP3

Background:

Glutathione S-transferase omega-2 (GSTO2) is known for its critical enzymatic functions, including glutathione-dependent thiol transferase activity. It plays a pivotal role in cellular defense mechanisms by facilitating the recycling of ascorbic acid through its dehydroascorbate reductase activity. Additionally, GSTO2 is involved in the detoxification process, particularly in the biotransformation of inorganic arsenic, reducing monomethylarsonic acid (MMA).

Therapeutic significance:

Understanding the role of Glutathione S-transferase omega-2 could open doors to potential therapeutic strategies. Its involvement in crucial detoxification pathways and antioxidant processes highlights its potential as a target for developing treatments aimed at enhancing cellular defense mechanisms.

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