Focused On-demand Library for Glutathione S-transferase Mu 4

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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q03013

UPID:

GSTM4_HUMAN

Alternative names:

GST class-mu 4; GST-Mu2; GSTM4-4; Leukotriene C4 synthase GSTM4

Alternative UPACC:

Q03013; A8K765; Q05465; Q32NC1; Q4JNT8; Q6FH87

Background:

Glutathione S-transferase Mu 4 (GST Mu 4), known by alternative names such as GST-Mu2 and Leukotriene C4 synthase GSTM4, plays a crucial role in detoxification processes. It achieves this by facilitating the conjugation of reduced glutathione to a broad spectrum of hydrophobic electrophiles. Notably, it catalyzes the formation of leukotriene C4 from leukotriene A4 and the transformation of 13(S),14(S)-epoxy-docosahexaenoic acid into maresin conjugate in tissue regeneration 1 (MCTR1), a lipid mediator with significant anti-inflammatory and proresolving properties.

Therapeutic significance:

Understanding the role of Glutathione S-transferase Mu 4 could open doors to potential therapeutic strategies.