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.
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
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q9Y663
UPID:
HS3SA_HUMAN
Alternative names:
Heparan sulfate D-glucosaminyl 3-O-sulfotransferase 3A1
Alternative UPACC:
Q9Y663; A8K7N2
Background:
Heparan sulfate glucosamine 3-O-sulfotransferase 3A1, alternatively known as Heparan sulfate D-glucosaminyl 3-O-sulfotransferase 3A1, plays a crucial role in modifying heparan sulfate. This enzyme utilizes 3'-phospho-5'-adenylyl sulfate to catalyze the transfer of a sulfo group, impacting the interaction between heparan sulfate and various biological molecules. Notably, it facilitates the binding of Herpes simplex virus-1 to cells, influencing viral entry without affecting heparan sulfate's anticoagulant properties.
Therapeutic significance:
Understanding the role of Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 could open doors to potential therapeutic strategies, particularly in the context of viral infections such as Herpes simplex virus-1. Targeting this enzyme's function may offer a novel approach to preventing viral entry into cells.