Focused On-demand Library for Adenylate kinase 2, mitochondrial

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.

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.

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.

We use our state-of-the-art dedicated workflow for designing focused 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P54819

UPID:

KAD2_HUMAN

Alternative names:

ATP-AMP transphosphorylase 2; ATP:AMP phosphotransferase; Adenylate monophosphate kinase

Alternative UPACC:

P54819; A8K6L1; B4DHH7; B4DL64; Q16856; Q5EB54; Q5TIF7; Q8TCY2; Q8TCY3

Background:

Adenylate kinase 2, mitochondrial, also known as ATP-AMP transphosphorylase 2, plays a pivotal role in cellular energy homeostasis and adenine nucleotide metabolism. This enzyme facilitates the reversible transfer of the terminal phosphate group between ATP and AMP, thereby regulating phosphate utilization and AMP de novo biosynthesis pathways. Its activity is essential for maintaining the energy balance within cells and supports key physiological processes, including hematopoiesis.

Therapeutic significance:

Reticular dysgenesis, a fatal immunodeficiency disorder, is directly linked to mutations in the gene encoding Adenylate kinase 2, mitochondrial. This condition underscores the enzyme's critical role in immune system development and function. Understanding the role of Adenylate kinase 2, mitochondrial could open doors to potential therapeutic strategies for treating this severe condition by targeting the underlying genetic and metabolic pathways.