Focused On-demand Library for Indolethylamine N-methyltransferase

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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

O95050

UPID:

INMT_HUMAN

Alternative names:

Aromatic alkylamine N-methyltransferase; Thioether S-methyltransferase

Alternative UPACC:

O95050; B8ZZ69; Q3KP49; Q9P1Y2; Q9UBY4; Q9UHQ0

Background:

Indolethylamine N-methyltransferase, also known as Aromatic alkylamine N-methyltransferase or Thioether S-methyltransferase, is a versatile enzyme with a broad substrate range. It functions as a thioether S-methyltransferase, actively engaging with various thioethers and their selenium and tellurium counterparts. This enzyme plays a pivotal role in the detoxification of selenium compounds, showcasing its importance in cellular defense mechanisms. Additionally, it catalyzes the N-methylation of tryptamine and related compounds, highlighting its significance in metabolic processes.

Therapeutic significance:

Understanding the role of Indolethylamine N-methyltransferase could open doors to potential therapeutic strategies. Its involvement in detoxification and metabolic pathways underscores its potential as a target for developing treatments aimed at enhancing the body's defense mechanisms against toxic compounds.