Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P27144

UPID:
KAD4_HUMAN

ALTERNATIVE NAMES:
Adenylate kinase 3-like; GTP:AMP phosphotransferase AK4

ALTERNATIVE UPACC:
P27144; B2R927; D3DQ62; Q6IBH4; Q6NXQ5; Q8IUU9

BACKGROUND:
The mitochondrial protein Adenylate kinase 4 (AK4) is pivotal in maintaining nucleotide homeostasis, facilitating the phosphorylation of AMP and dAMP. It uses ATP and GTP as phosphate donors, showcasing a broad nucleoside diphosphate kinase activity. AK4 is key in regulating ATP levels and the activation of AMPK, a critical energy sensor. Its protective role against oxidative stress underscores its importance in cellular defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Adenylate kinase 4, mitochondrial reveals potential avenues for therapeutic intervention.

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