Focused On-demand Library for Histamine 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.

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.

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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P50135

UPID:

HNMT_HUMAN

Alternative names:

Alternative UPACC:

P50135; B2R9J3; Q546Z6; Q7Z7I2; Q8IU56; Q8WW98; Q9BRW6

Background:

Histamine N-methyltransferase, encoded by the gene with accession number P50135, plays a crucial role in the inactivation of histamine through N-methylation. This enzyme is pivotal in regulating histamine levels, thereby influencing the airway response to histamine and contributing to the degradation of this important mediator in allergic reactions.

Therapeutic significance:

The enzyme's association with Intellectual developmental disorder, autosomal recessive 51, underscores its genetic and clinical significance. Understanding the role of Histamine N-methyltransferase could open doors to potential therapeutic strategies for managing conditions related to histamine imbalance and intellectual developmental disorders.