Focused On-demand Library for Adenylate kinase isoenzyme 1

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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

P00568

UPID:

KAD1_HUMAN

Alternative names:

ATP-AMP transphosphorylase 1; ATP:AMP phosphotransferase; Adenylate monophosphate kinase; Myokinase

Alternative UPACC:

P00568; Q9BVK9; Q9UQC7

Background:

Adenylate kinase isoenzyme 1, also known as ATP-AMP transphosphorylase 1, plays a pivotal role in cellular energy homeostasis. It facilitates the reversible transfer of phosphate groups between ATP and AMP, crucial for maintaining the cell's energy balance. Additionally, it exhibits nucleoside diphosphate kinase activity, contributing to the synthesis of various nucleotides essential for DNA and RNA synthesis.

Therapeutic significance:

The enzyme's deficiency is linked to hemolytic anemia due to adenylate kinase deficiency, a condition characterized by hemolytic anemia and undetectable erythrocyte adenylate kinase activity. Understanding the role of Adenylate kinase isoenzyme 1 could open doors to potential therapeutic strategies for this genetic disorder.