Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
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.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q13131
UPID:
AAPK1_HUMAN
Alternative names:
Acetyl-CoA carboxylase kinase; Hydroxymethylglutaryl-CoA reductase kinase; Tau-protein kinase PRKAA1
Alternative UPACC:
Q13131; A8MTQ6; B2R7E1; O00286; Q5D0E1; Q86VS1; Q9UNQ4
Background:
The 5'-AMP-activated protein kinase catalytic subunit alpha-1, also known as Acetyl-CoA carboxylase kinase, plays a pivotal role in cellular energy homeostasis. It regulates metabolic pathways by activating energy-producing processes and inhibiting energy-consuming ones, crucial for maintaining cellular energy balance.
Therapeutic significance:
Understanding the role of 5'-AMP-activated protein kinase catalytic subunit alpha-1 could open doors to potential therapeutic strategies, especially in metabolic disorders where energy balance is disrupted.