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.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.
We use our state-of-the-art dedicated workflow for designing 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.
Key features that set our library apart include:
partner
Reaxense
upacc
P54646
UPID:
AAPK2_HUMAN
Alternative names:
Acetyl-CoA carboxylase kinase; Hydroxymethylglutaryl-CoA reductase kinase
Alternative UPACC:
P54646; Q9H1E8; Q9UD43
Background:
The 5'-AMP-activated protein kinase catalytic subunit alpha-2, also known as Acetyl-CoA carboxylase kinase and Hydroxymethylglutaryl-CoA reductase kinase, is a pivotal enzyme in cellular energy homeostasis. It activates energy-producing pathways while inhibiting energy-consuming processes in response to low ATP levels. This protein kinase phosphorylates various metabolic enzymes and transcription regulators, influencing lipid synthesis, glucose uptake, and cell growth.
Therapeutic significance:
Understanding the role of 5'-AMP-activated protein kinase catalytic subunit alpha-2 could open doors to potential therapeutic strategies. Its regulatory function in energy metabolism and cell proliferation makes it a promising target for addressing metabolic disorders and cancer.