AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Adenylate kinase 4, mitochondrial

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our partner 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 top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening 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 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

P27144

UPID:

KAD4_HUMAN

Alternative names:

Adenylate kinase 3-like; GTP:AMP phosphotransferase AK4

Alternative UPACC:

P27144; B2R927; D3DQ62; Q6IBH4; Q6NXQ5; Q8IUU9

Background:

Adenylate kinase 4, mitochondrial, also known as Adenylate kinase 3-like and GTP:AMP phosphotransferase AK4, plays a crucial role in cellular energy homeostasis. It catalyzes the interconversion of nucleoside phosphates, efficiently phosphorylating AMP and dAMP using ATP, and AMP with GTP. Its activity extends to broad nucleoside diphosphate kinase functions, regulating cellular ATP levels and activating the energy sensor protein kinase AMPK. Additionally, AK4 is instrumental in the cellular response to oxidative stress.

Therapeutic significance:

Understanding the role of Adenylate kinase 4, mitochondrial could open doors to potential therapeutic strategies.

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