Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q99518
UPID:
FMO2_HUMAN
Alternative names:
Dimethylaniline oxidase 2; FMO 1B1; Pulmonary flavin-containing monooxygenase 2
Alternative UPACC:
Q99518; Q5EBX4; Q86U73; Q9BRX1
Background:
Flavin-containing monooxygenase 2 (FMO 2), also known as Dimethylaniline oxidase 2 and FMO 1B1, plays a crucial role in the oxidative metabolism of a wide range of xenobiotics, including therapeutic drugs and insecticides. It is particularly adept at catalyzing S-oxygenation of sulfur-containing compounds, transforming them into their sulfenic acid forms. This enzyme is instrumental in the bioactivation of second-line antitubercular drugs and certain organophosphate insecticides, showcasing its versatility in processing compounds with soft nucleophiles.
Therapeutic significance:
Understanding the role of Flavin-containing monooxygenase 2 could open doors to potential therapeutic strategies.