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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P35670
UPID:
ATP7B_HUMAN
Alternative names:
Copper pump 2; Wilson disease-associated protein
Alternative UPACC:
P35670; Q16318; Q16319; Q4U3V3; Q59FJ9; Q5T7X7
Background:
Copper-transporting ATPase 2, also known as Wilson disease-associated protein, plays a crucial role in copper homeostasis. It functions as a copper ion transmembrane transporter, facilitating the export of copper out of cells, particularly in the liver to prevent copper overload.
Therapeutic significance:
Its association with Wilson disease, a disorder of copper metabolism leading to copper accumulation in the liver, brain, and kidney, underscores its therapeutic significance. Targeting Copper-transporting ATPase 2 could offer a pathway to novel treatments for Wilson disease.