AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Adenylate kinase isoenzyme 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's 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.

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