Focused On-demand Library for Flavin-containing monooxygenase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted 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.

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

Q01740

UPID:

FMO1_HUMAN

Alternative names:

Dimethylaniline monooxygenase [N-oxide-forming] 1; Dimethylaniline oxidase 1; Fetal hepatic flavin-containing monooxygenase 1; Trimethylamine monooxygenase

Alternative UPACC:

Q01740; A8K248; B7Z3P4; Q5QPT2; Q9UJC2

Background:

Flavin-containing monooxygenase 1 (FMO1) is a versatile enzyme with the ability to oxygenate a wide array of nitrogen- and sulfur-containing compounds, including xenobiotics. It plays a crucial role in the metabolism of various substances by catalyzing the S-oxygenation of hypotaurine to taurine, an essential osmolyte, and the N-oxygenation of trimethylamine (TMA) to trimethylamine N-oxide (TMAO), aiding in detoxification processes.

Therapeutic significance:

Understanding the role of Flavin-containing monooxygenase 1 could open doors to potential therapeutic strategies. Its involvement in the detoxification of harmful compounds and the production of taurine highlights its significance in maintaining cellular health and offers a promising avenue for drug discovery.