Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9H0C8
UPID:
ILKAP_HUMAN
Alternative names:
-
Alternative UPACC:
Q9H0C8; B3KM39
Background:
Integrin-linked kinase-associated serine/threonine phosphatase 2C (ILKAP 2C) plays a pivotal role in cell cycle regulation through dephosphorylation of substrates essential for cell proliferation. It selectively interacts with integrin linked kinase (ILK) to influence cell adhesion and growth factor signaling, crucially inhibiting the ILK-GSK3B signaling axis, thereby potentially playing a significant role in preventing oncogenic transformation.
Therapeutic significance:
Understanding the role of Integrin-linked kinase-associated serine/threonine phosphatase 2C could open doors to potential therapeutic strategies.