Focused On-demand Library for Flavin-containing monooxygenase 1

Details

Focused On-demand Libraries - Receptor.AI 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. 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
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:
The enzyme Flavin-containing monooxygenase 1, known alternatively as Dimethylaniline monooxygenase [N-oxide-forming] 1, plays a pivotal role in the detoxification of xenobiotics. It achieves this through the oxygenation of a broad spectrum of compounds, including the conversion of hypotaurine to taurine, crucial for cell volume regulation, and the transformation of TMA to TMAO, a process vital for gut microbiota detoxification.

THERAPEUTIC SIGNIFICANCE:
The exploration of Flavin-containing monooxygenase 1's functions offers a fertile ground for the development of novel therapeutic interventions. Its critical role in metabolizing and detoxifying a range of compounds underscores its potential as a target in drug discovery efforts aimed at enhancing cellular protection mechanisms.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.