Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.
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 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:
partner
Reaxense
upacc
Q9H221
UPID:
ABCG8_HUMAN
Alternative names:
Sterolin-2
Alternative UPACC:
Q9H221; Q53QN8
Background:
ATP-binding cassette sub-family G member 8 (ABCG8), also known as Sterolin-2, forms a crucial heterodimer with ABCG5. This partnership is pivotal for the Mg(2+)- and ATP-dependent transport of sterols across cell membranes, playing a vital role in dietary cholesterol management and sterol excretion by the liver into bile. The ABCG5/ABCG8 complex's ability to regulate sterol homeostasis underscores its importance in cellular lipid processes.
Therapeutic significance:
The involvement of ABCG8 in gallbladder disease 4 and sitosterolemia 1, conditions characterized by cholesterol and sterol metabolism disorders, highlights its potential as a therapeutic target. Understanding the role of ABCG8 could open doors to potential therapeutic strategies, offering hope for patients suffering from these metabolic disorders.