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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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
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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q8TCT0
UPID:
CERK1_HUMAN
Alternative names:
Acylsphingosine kinase; Lipid kinase 4
Alternative UPACC:
Q8TCT0; A0JNT4; A8K611; Q6NX59; Q9BYB3; Q9UGE5
Background:
Ceramide kinase, also known as Acylsphingosine kinase or Lipid kinase 4, is a pivotal enzyme in sphingolipid metabolism. It specifically catalyzes the phosphorylation of ceramide into ceramide 1-phosphate, showing efficiency on various ceramides and a preference for the D-erythro isomer. This enzyme also binds phosphoinositides, indicating a broader role in lipid signaling.
Therapeutic significance:
Understanding the role of Ceramide kinase could open doors to potential therapeutic strategies. Its specific activity in sphingolipid metabolism and lipid signaling pathways presents a unique target for drug discovery, aiming to modulate ceramide levels in diseases.