Focused On-demand Library for Phenylethanolamine N-methyltransferase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

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.

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

P11086

UPID:

PNMT_HUMAN

Alternative names:

Noradrenaline N-methyltransferase

Alternative UPACC:

P11086

Background:

Phenylethanolamine N-methyltransferase, also known as Noradrenaline N-methyltransferase, plays a crucial role in the biosynthesis of epinephrine from nonepinephrine. Utilizing S-adenosyl-L-methionine as the methyl donor, this enzyme catalyzes the transmethylation process, affecting various substrates including phenylethanolamine and octopamine. Its activity extends to the methylation of normetanephrine, showcasing its broad substrate specificity.

Therapeutic significance:

Understanding the role of Phenylethanolamine N-methyltransferase could open doors to potential therapeutic strategies. Its pivotal function in catecholamine metabolism positions it as a key target for modulating adrenergic signaling, which is vital in cardiovascular, respiratory, and neurological functions.