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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
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.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q6P988
UPID:
NOTUM_HUMAN
Alternative names:
hNOTUM
Alternative UPACC:
Q6P988; Q8N410; Q8NI82
Background:
Palmitoleoyl-protein carboxylesterase NOTUM, also known as hNOTUM, plays a pivotal role in the Wnt signaling pathway. It acts as a key negative regulator by mediating the depalmitoleoylation of WNT proteins, which is crucial for their binding to frizzled receptors. This process is essential for the proper functioning of the Wnt pathway, a critical regulator of cell fate determination, proliferation, and migration.
Therapeutic significance:
Understanding the role of Palmitoleoyl-protein carboxylesterase NOTUM could open doors to potential therapeutic strategies. Its unique function in the Wnt signaling pathway makes it a promising target for drug discovery, aiming to modulate this pathway in various diseases where it is implicated.