Focused On-demand Library for Glutathione S-transferase Mu 3

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening 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

Reaxense

upacc

P21266

UPID:

GSTM3_HUMAN

Alternative names:

GST class-mu 3; GSTM3-3

Alternative UPACC:

P21266; O60550; Q96HA3

Background:

Glutathione S-transferase Mu 3 (GSTM3-3), also known as GST class-mu 3, plays a crucial role in the detoxification process. It achieves this by facilitating the conjugation of reduced glutathione to a broad spectrum of hydrophobic electrophiles. This process is vital for the detoxification of endogenous compounds and xenobiotics, particularly at the testis and brain blood barriers.

Therapeutic significance:

Understanding the role of Glutathione S-transferase Mu 3 could open doors to potential therapeutic strategies. Its pivotal function in detoxification processes makes it a promising target for enhancing drug delivery systems, especially in the brain and reproductive organs.