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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
Our top-notch dedicated system is used to design specialised 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9H222
UPID:
ABCG5_HUMAN
Alternative names:
Sterolin-1
Alternative UPACC:
Q9H222; Q2T9G2; Q96QZ2; Q96QZ3
Background:
ATP-binding cassette sub-family G member 5, also known as Sterolin-1, plays a pivotal role in cholesterol and sterol homeostasis. It forms an obligate heterodimer with ABCG8, facilitating Mg(2+)- and ATP-dependent sterol transport across cell membranes. This process is crucial for the regulation of dietary plant sterols and cholesterol absorption by enterocytes and their excretion by the liver into bile.
Therapeutic significance:
Sitosterolemia 2, a metabolic disorder characterized by hypercholesterolemia and premature coronary artery disease, is linked to variants affecting Sterolin-1. Understanding the role of Sterolin-1 could lead to novel therapeutic strategies targeting cholesterol and sterol metabolism disorders.