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.
The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
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 stands out due to several important features:
partner
Reaxense
upacc
P05546
UPID:
HEP2_HUMAN
Alternative names:
Heparin cofactor II; Protease inhibitor leuserpin-2; Serpin D1
Alternative UPACC:
P05546; B2RAI1; D3DX34; Q6IBZ5
Background:
Heparin cofactor 2 (HC-II), also known as Serpin D1, plays a crucial role in blood coagulation. It acts as a thrombin inhibitor, primarily activated by glycosaminoglycans such as heparin or dermatan sulfate. This protein not only takes over the role of antithrombin III in the presence of dermatan sulfate but also exhibits glycosaminoglycan-independent inhibition of chymotrypsin. Additionally, HC-II possesses chemotactic activity for monocytes and neutrophils, highlighting its multifunctional nature.
Therapeutic significance:
HC-II's involvement in thrombophilia due to heparin cofactor 2 deficiency underscores its therapeutic significance. This condition, characterized by a predisposition to recurrent thrombosis, is linked to genetic variants affecting HC-II. Understanding the intricate mechanisms of HC-II could pave the way for innovative therapeutic strategies targeting thrombotic disorders.