Focused On-demand Library for Deoxyguanosine kinase, 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 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 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

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

Reaxense

upacc

Q16854

UPID:

DGUOK_HUMAN

Alternative names:

Deoxyadenosine kinase, mitochondrial

Alternative UPACC:

Q16854; P78532; Q16759; Q4ZG09; Q7L1W9; Q96BC1

Background:

Deoxyguanosine kinase, mitochondrial, also known as Deoxyadenosine kinase, mitochondrial, plays a pivotal role in mitochondrial DNA synthesis. It phosphorylates deoxyguanosine and deoxyadenosine in the mitochondrial matrix, crucial for mtDNA replication in non-replicating cells. Its highest efficiency is with deoxyguanosine, and it also phosphorylates certain nucleoside analogs.

Therapeutic significance:

This protein is linked to diseases such as Mitochondrial DNA depletion syndrome 3, characterized by progressive liver failure and neurologic abnormalities, and Progressive external ophthalmoplegia with mitochondrial DNA deletions. Understanding the role of Deoxyguanosine kinase could open doors to potential therapeutic strategies for these mitochondrial disorders.