Focused On-demand Library for Adenylate kinase 2, mitochondrial

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Receptor.AI
 
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:
The enzyme Adenylate kinase 2, mitochondrial, known for its roles in ATP-AMP phosphotransferase activity, is crucial in the regulation of cellular energy and nucleotide metabolism. It ensures the efficient transfer of phosphate groups, which is vital for energy balance and supports essential biological functions, notably in the formation of blood cells.

THERAPEUTIC SIGNIFICANCE:
The critical involvement of Adenylate kinase 2, mitochondrial in reticular dysgenesis, a life-threatening immunodeficiency, highlights its significance in immune system health. The enzyme's dysfunction due to genetic mutations leads to severe clinical manifestations. Exploring the functions and mechanisms of Adenylate kinase 2, mitochondrial offers promising avenues for developing innovative treatments for immune-related disorders.

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