Focused On-demand Library for Persulfide dioxygenase ETHE1, mitochondrial

Focused On-demand Libraries - Reaxense 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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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.

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

O95571

UPID:

ETHE1_HUMAN

Alternative names:

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

Alternative UPACC:

O95571; Q96HR0; Q9H001

Background:

Persulfide dioxygenase ETHE1, mitochondrial, also known as Ethylmalonic encephalopathy protein 1, plays a crucial role in hydrogen sulfide catabolism within the mitochondrial matrix. It is pivotal in metabolic homeostasis, preventing toxic levels of hydrogen sulfide by catalyzing its oxidation. This protein also interacts with cellular mechanisms to suppress p53-induced apoptosis, showcasing its multifaceted biological significance.

Therapeutic significance:

ETHE1's dysfunction is directly linked to Ethylmalonic encephalopathy, a fatal autosomal recessive disorder marked by neurodevelopmental challenges and metabolic anomalies. Understanding the role of Persulfide dioxygenase ETHE1 could open doors to potential therapeutic strategies, offering hope for targeted interventions in metabolic and neurodevelopmental disorders.