Focused On-demand Library for Indolethylamine N-methyltransferase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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.