Focused On-demand Library for Flavin-containing monooxygenase 3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

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.