Focused On-demand Library for Creatine kinase B-type

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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We employ our advanced, specialised process to create targeted 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P12277

UPID:
KCRB_HUMAN

ALTERNATIVE NAMES:
Brain creatine kinase; Creatine kinase B chain; Creatine phosphokinase B-type

ALTERNATIVE UPACC:
P12277; A8K236; B2R5R4; Q2LE07; Q6FG40; Q9UC66

BACKGROUND:
The Creatine kinase B-type enzyme, with alternative names Brain creatine kinase and Creatine phosphokinase B-type, is central to energy transduction in high-demand tissues. It mediates the phosphorylation of creatine, playing a key role in the adaptive thermogenesis process in thermogenic fat cells.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Creatine kinase B-type offers a pathway to novel therapeutic approaches. Given its regulatory role in energy transduction and the futile creatine cycle, it presents a promising target for managing diseases associated with energy imbalance.

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