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.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q14534
UPID:
ERG1_HUMAN
Alternative names:
Squalene epoxidase
Alternative UPACC:
Q14534; Q9UEK6; Q9UNR6
Background:
Squalene monooxygenase, also known as Squalene epoxidase, plays a pivotal role in steroid biosynthesis. It catalyzes the stereospecific oxidation of squalene to (S)-2,3-epoxysqualene, a critical step in the production of cholesterol and other sterols. This enzyme's activity is considered rate-limiting in the pathway, highlighting its importance in cellular processes.
Therapeutic significance:
Understanding the role of Squalene monooxygenase could open doors to potential therapeutic strategies. Its central function in cholesterol biosynthesis makes it a target of interest for addressing disorders related to cholesterol metabolism.