Focused On-demand Library for Persulfide dioxygenase ETHE1, mitochondrial

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O95571

UPID:
ETHE1_HUMAN

ALTERNATIVE NAMES:
Ethylmalonic encephalopathy protein 1; Hepatoma subtracted clone one protein; Sulfur dioxygenase ETHE1

ALTERNATIVE UPACC:
O95571; Q96HR0; Q9H001

BACKGROUND:
The protein Persulfide dioxygenase ETHE1, mitochondrial, functions as a sulfur dioxygenase essential for hydrogen sulfide breakdown in mitochondria. It ensures metabolic equilibrium by oxidizing hydrogen sulfide, thus preventing its toxic accumulation. Initially identified for its role in apoptosis regulation, ETHE1's ability to shuttle between the nucleus and cytoplasm and influence transcription factors underscores its complex role in cellular homeostasis.

THERAPEUTIC SIGNIFICANCE:
Linked to the severe condition Ethylmalonic encephalopathy, ETHE1's malfunction underscores the critical need for research into its biological pathways. Understanding the role of Persulfide dioxygenase ETHE1 could open doors to potential therapeutic strategies, particularly in addressing the underlying causes of metabolic and neurodegenerative diseases.

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