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 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
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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q16842
UPID:
SIA4B_HUMAN
Alternative names:
Gal-NAc6S; Gal-beta-1,3-GalNAc-alpha-2,3-sialyltransferase; Monosialoganglioside sialyltransferase; ST3Gal II; ST3GalA.2; Sialyltransferase 4B
Alternative UPACC:
Q16842; O00654
Background:
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2, known as ST3Gal II, plays a pivotal role in the sialylation of glycolipids and glycoproteins. This enzyme is crucial for the synthesis of complex gangliosides such as GD1a, GM1b, and GT1b, which are essential for brain function and neural regeneration. Its activity influences the stability and regeneration of myelin, as well as the modulation of immune responses in the nervous system.
Therapeutic significance:
Understanding the role of CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2 could open doors to potential therapeutic strategies. Its involvement in the biosynthesis of brain-specific gangliosides and the regulation of myelin stability highlights its potential as a target in neurodegenerative diseases and nerve injury recovery.