Focused On-demand Library for Flavin-containing monooxygenase 3

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.

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 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.

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

P31513

UPID:

FMO3_HUMAN

Alternative names:

Dimethylaniline monooxygenase [N-oxide-forming] 3; Dimethylaniline oxidase 3; FMO II; FMO form 2; Hepatic flavin-containing monooxygenase 3; Trimethylamine monooxygenase

Alternative UPACC:

P31513; B2R816; Q14854; Q8N5N5

Background:

Flavin-containing monooxygenase 3 (FMO3) is a pivotal hepatic enzyme, catalyzing the oxygenation of a broad spectrum of nitrogen- and sulfur-containing compounds, including pharmaceuticals and dietary substances. It plays a crucial role in metabolizing trimethylamine (TMA) into trimethylamine N-oxide (TMAO), a process essential for managing TMA levels produced by gut microbiota from dietary precursors like choline and L-carnitine.

Therapeutic significance:

FMO3's dysfunction is linked to Trimethylaminuria, a metabolic disorder characterized by an unpleasant body odor due to the accumulation of TMA. Understanding FMO3's role could pave the way for innovative treatments for Trimethylaminuria and potentially other metabolic conditions influenced by gut microbiota.