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 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 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q15119
UPID:
PDK2_HUMAN
Alternative names:
Pyruvate dehydrogenase kinase isoform 2
Alternative UPACC:
Q15119; A8K3A7; B3KNW0; Q6P515; Q9BS05
Background:
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, also known as Pyruvate dehydrogenase kinase isoform 2, plays a pivotal role in glucose and fatty acid metabolism. By phosphorylating the pyruvate dehydrogenase subunits PDHA1 and PDHA2, it inhibits pyruvate dehydrogenase activity, regulating metabolite flux through the tricarboxylic acid cycle, and down-regulates aerobic respiration. This protein is crucial in maintaining normal blood glucose levels, metabolic adaptation, and in preventing ketone body accumulation under starvation.
Therapeutic significance:
Understanding the role of [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial could open doors to potential therapeutic strategies.