Focused On-demand Library for Adenosine kinase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P55263

UPID:

ADK_HUMAN

Alternative names:

Adenosine 5'-phosphotransferase

Alternative UPACC:

P55263; B7Z783; B7Z800; O00741; O00742; Q16710; Q5JQ10; Q5JQ11; Q9BTN2

Background:

Adenosine kinase, also known as Adenosine 5'-phosphotransferase, plays a crucial role in cellular metabolism by catalyzing the phosphorylation of adenosine to AMP. This enzyme is pivotal in maintaining the balance of adenosine and adenine nucleotides within the cell, impacting various physiological processes.

Therapeutic significance:

The enzyme's dysfunction is linked to Hypermethioninemia due to adenosine kinase deficiency, a metabolic disorder marked by developmental delays, seizures, and specific biochemical anomalies. Targeting adenosine kinase could offer a novel approach to treating this condition, highlighting its therapeutic potential.