AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lactoylglutathione lyase

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.

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.

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.

Our top-notch dedicated system is used to design specialised 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 is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q04760

UPID:

LGUL_HUMAN

Alternative names:

Aldoketomutase; Glyoxalase I; Ketone-aldehyde mutase; Methylglyoxalase; S-D-lactoylglutathione methylglyoxal lyase

Alternative UPACC:

Q04760; B2R6P7; B4DDV0; P78375; Q59EL0; Q5TZW3; Q96FC0; Q96J41

Background:

Lactoylglutathione lyase, also known as Glyoxalase I, plays a crucial role in cellular detoxification by catalyzing the conversion of hemimercaptal, a compound formed from methylglyoxal and glutathione, into S-lactoylglutathione. This enzyme is pivotal in mitigating the effects of reactive oxygen species, thereby protecting cells from oxidative stress. Its involvement extends to regulating TNF-induced transcriptional activity of NF-kappa-B and is essential for normal osteoclastogenesis.

Therapeutic significance:

Understanding the role of Lactoylglutathione lyase could open doors to potential therapeutic strategies. Its critical function in detoxification and regulation of inflammatory responses highlights its potential as a target for developing treatments aimed at conditions characterized by oxidative stress and inflammation.

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