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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q9Y570
UPID:
PPME1_HUMAN
Alternative names:
-
Alternative UPACC:
Q9Y570; B3KMU6; B5MEE7; J3QT22; Q8WYG8; Q9NVT5; Q9UI18
Background:
Protein phosphatase methylesterase 1 (PPME1) plays a crucial role in cellular processes by demethylating proteins that have undergone reversible carboxymethylation. It specifically targets and demethylates PPP2CB and PPP2CA, key components in the protein phosphatase 2 (PP2A) complex, which is essential for cell cycle regulation, signal transduction, and other critical cellular activities. By binding to PPP2CA, PPME1 displaces the manganese ion, rendering the enzyme inactive.
Therapeutic significance:
Understanding the role of Protein phosphatase methylesterase 1 could open doors to potential therapeutic strategies. Its involvement in the regulation of PP2A, a complex pivotal to numerous cellular functions, highlights its potential as a target in diseases where PP2A activity is dysregulated.