Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.
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
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
Q8TCT1
UPID:
PHOP1_HUMAN
Alternative names:
-
Alternative UPACC:
Q8TCT1; E9PAM0; Q17RU6
Background:
Phosphoethanolamine/phosphocholine phosphatase plays a pivotal role in bone mineralization, acting on phosphoethanolamine (PEA) and phosphocholine (PCho) to generate inorganic phosphate. This enzyme, alongside PHOSPHO1, facilitates the spread of hydroxyapatite crystallization, essential for skeletal development.
Therapeutic significance:
Understanding the role of Phosphoethanolamine/phosphocholine phosphatase could open doors to potential therapeutic strategies.