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
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
P52789
UPID:
HXK2_HUMAN
Alternative names:
Hexokinase type II; Hexokinase-B; Muscle form hexokinase
Alternative UPACC:
P52789; D6W5J2; Q8WU87; Q9UN82
Background:
Hexokinase-2, also known as Hexokinase type II, Hexokinase-B, and Muscle form hexokinase, is pivotal in glucose metabolism. It catalyzes the phosphorylation of hexoses like D-glucose and D-fructose into their 6-phosphate forms, marking the commencement of glycolysis. Additionally, it plays a crucial role in maintaining the outer mitochondrial membrane's integrity, thereby preventing apoptosis by inhibiting the release of apoptogenic molecules.
Therapeutic significance:
Understanding the role of Hexokinase-2 could open doors to potential therapeutic strategies.