Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.
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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
P02763
UPID:
A1AG1_HUMAN
Alternative names:
Orosomucoid-1
Alternative UPACC:
P02763; B7ZKQ5; Q5T539; Q5U067; Q8TC16
Background:
Alpha-1-acid glycoprotein 1, also known as Orosomucoid-1, plays a crucial role as a transport protein in the bloodstream. It uniquely binds to various ligands within its beta-barrel domain, including synthetic drugs, thereby influencing their distribution and availability in the body. This protein is pivotal in modulating the immune system's activity during acute-phase reactions, showcasing its importance in immune response regulation.
Therapeutic significance:
Understanding the role of Alpha-1-acid glycoprotein 1 could open doors to potential therapeutic strategies. Its ability to interact with synthetic drugs and modulate the immune system highlights its potential as a target for developing novel therapeutic agents aimed at enhancing drug efficacy and modulating immune responses.