Focused On-demand Library for [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 employ our advanced, specialised process to create targeted 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q15120

UPID:

PDK3_HUMAN

Alternative names:

Pyruvate dehydrogenase kinase isoform 3

Alternative UPACC:

Q15120; B4DXG6

Background:

[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial, also known as Pyruvate dehydrogenase kinase isoform 3, plays a pivotal role in regulating glucose metabolism and aerobic respiration. It achieves this by inhibiting pyruvate dehydrogenase activity through the phosphorylation of the E1 subunit PDHA1, and can also phosphorylate PDHA2. This protein is crucial in decreasing glucose utilization and increasing fat metabolism in response to prolonged fasting and adaptation to a high-fat diet. It also contributes to glucose homeostasis, maintaining normal blood glucose levels depending on nutrient levels and under starvation conditions, and is involved in the generation of reactive oxygen species.

Therapeutic significance:

Given its involvement in Charcot-Marie-Tooth disease, X-linked dominant, 6, a disorder of the peripheral nervous system characterized by progressive weakness and atrophy, understanding the role of [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial could open doors to potential therapeutic strategies targeting metabolic pathways and neurodegenerative diseases.