AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Maleylacetoacetate isomerase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

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.

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

O43708

UPID:

MAAI_HUMAN

Alternative names:

GSTZ1-1; Glutathione S-transferase zeta 1

Alternative UPACC:

O43708; A6NED0; A6NNB8; A8MWD7; B2RCK3; O15308; O75430; Q6IB17; Q7Z610; Q9BV63

Background:

Maleylacetoacetate isomerase, also known by its alternative names GSTZ1-1 and Glutathione S-transferase zeta 1, plays a crucial role in metabolism. This bifunctional enzyme exhibits minimal glutathione-conjugating activity with various substrates and possesses maleylacetoacetate isomerase activity. It also demonstrates low glutathione peroxidase activity, contributing to cellular antioxidant defenses by catalyzing the glutathione-dependent oxygenation of specific compounds.

Therapeutic significance:

The enzyme is linked to Maleylacetoacetate isomerase deficiency, a benign metabolic disorder characterized by mild elevations in succinylacetone. Understanding the role of Maleylacetoacetate isomerase could open doors to potential therapeutic strategies, offering insights into metabolic disorders and the development of targeted treatments.

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