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

Details

Focused On-demand Libraries - Receptor.AI 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 Reaxense.


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 screening 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.


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
P28161

UPID:
GSTM2_HUMAN

ALTERNATIVE NAMES:
GST class-mu 2; GSTM2-2

ALTERNATIVE UPACC:
P28161; B4DRY4; E9PEM9; Q2M318; Q5TZY5; Q8WWE1

BACKGROUND:
The enzyme Glutathione S-transferase Mu 2, known alternatively as GSTM2-2 or GST class-mu 2, is integral to cellular defense mechanisms. It achieves this by facilitating the conjugation of reduced glutathione with a variety of hydrophobic electrophiles. This process is essential for the detoxification of harmful substances, including environmental toxins and metabolic by-products. GSTM2-2's role in generating hepoxilin regioisomers further underscores its importance in maintaining cellular homeostasis and lipid regulation.

THERAPEUTIC SIGNIFICANCE:
The exploration of Glutathione S-transferase Mu 2's functions offers promising avenues for therapeutic intervention. Given its critical role in detoxification and lipid metabolism, targeting GSTM2-2 could lead to innovative treatments for diseases associated with oxidative damage and metabolic imbalances.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.