Focused On-demand Library for [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.