AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 2-aminoethanethiol dioxygenase

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q96SZ5

UPID:

AEDO_HUMAN

Alternative names:

Cysteamine dioxygenase

Alternative UPACC:

Q96SZ5; B1AL29

Background:

2-aminoethanethiol dioxygenase, also known as Cysteamine dioxygenase, is a crucial enzyme in thiol metabolism and oxygen homeostasis. It functions by oxidizing cysteamine and N-terminal cysteine-containing proteins to their corresponding sulfinic acids, utilizing O2 as a cosubstrate. This enzyme is responsible for the oxidation of cysteamine to hypotaurine and also targets regulators of G-protein signaling 4 and 5, along with interleukin-32.

Therapeutic significance:

Understanding the role of 2-aminoethanethiol dioxygenase could open doors to potential therapeutic strategies. Its pivotal role in regulating thiol metabolism and oxygen homeostasis highlights its potential as a target for therapeutic intervention in conditions where these processes are disrupted.

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