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.
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.
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 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
O14874
UPID:
BCKD_HUMAN
Alternative names:
Branched-chain alpha-ketoacid dehydrogenase kinase
Alternative UPACC:
O14874; A8MY43; Q6FGL4; Q96G95; Q96IN5
Background:
The protein, identified by the accession number O14874, functions as a key regulatory enzyme in the metabolism of branched-chain amino acids (BCAAs) such as valine, leucine, and isoleucine. It catalyzes the phosphorylation and inactivation of the branched-chain alpha-ketoacid dehydrogenase complex, pivotal in the catabolic pathways of these amino acids. Known alternatively as Branched-chain alpha-ketoacid dehydrogenase kinase, its activity is crucial for maintaining amino acid balance within the body.
Therapeutic significance:
Branched-chain ketoacid dehydrogenase kinase deficiency, a metabolic disorder linked to this protein, manifests as autism, epilepsy, intellectual disability, and altered BCAA levels. Treatment strategies focusing on dietary BCAA supplementation have shown promise in normalizing plasma BCAA levels, highlighting the protein's potential in therapeutic interventions.