Focused On-demand Library for Deoxyguanosine kinase, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI Collaboration


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 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 Reaxense.


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q16854

UPID:
DGUOK_HUMAN

ALTERNATIVE NAMES:
Deoxyadenosine kinase, mitochondrial

ALTERNATIVE UPACC:
Q16854; P78532; Q16759; Q4ZG09; Q7L1W9; Q96BC1

BACKGROUND:
The mitochondrial enzyme Deoxyguanosine kinase, alternatively known as Deoxyadenosine kinase, is essential for the phosphorylation of mitochondrial nucleosides, serving as a cornerstone for mtDNA synthesis. This enzyme's activity is vital in cells lacking cytosolic dNTP synthesis, relying solely on DGUOK and TK2 for mtDNA replication.

THERAPEUTIC SIGNIFICANCE:
Variants affecting this enzyme are implicated in severe conditions like Non-cirrhotic portal hypertension and Progressive external ophthalmoplegia, highlighting its critical role in mitochondrial health. The exploration of Deoxyguanosine kinase's function could lead to innovative treatments for these life-altering diseases.

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