Focused On-demand Library for Methanethiol oxidase

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.

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.

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

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q13228

UPID:

SBP1_HUMAN

Alternative names:

56 kDa selenium-binding protein; Selenium-binding protein 1

Alternative UPACC:

Q13228; A6NML9; A6PVW9; B2RDR3; B4DKP6; B4E1F3; Q49AQ8; Q96GX7

Background:

Methanethiol oxidase, also known as Selenium-binding protein 1, plays a crucial role in the oxidation of methanethiol, a compound produced by gut bacteria. This protein, with alternative names such as 56 kDa selenium-binding protein, is pivotal in the detoxification of sulfur-containing metabolites, thereby preventing their accumulation in the body.

Therapeutic significance:

The deficiency of Methanethiol oxidase leads to extraoral halitosis, a condition marked by a distinct cabbage-like breath odor due to elevated levels of sulfur-containing compounds. Understanding the role of Methanethiol oxidase could open doors to potential therapeutic strategies for treating this malodor condition.