AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Creatine kinase U-type, 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.

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 our partner 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 employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P12532

UPID:

KCRU_HUMAN

Alternative names:

Acidic-type mitochondrial creatine kinase; Ubiquitous mitochondrial creatine kinase

Alternative UPACC:

P12532; B4DIT8; B7ZA09; Q0VAM3; Q32NF6; Q53FC4

Background:

Creatine kinase U-type, mitochondrial, also known as Acidic-type mitochondrial creatine kinase or Ubiquitous mitochondrial creatine kinase, plays a pivotal role in cellular energy homeostasis. It reversibly catalyzes the transfer of phosphate between ATP and various phosphogens, such as creatine phosphate. This enzyme is crucial in tissues with high energy demands including skeletal muscle, heart, brain, and spermatozoa.

Therapeutic significance:

Understanding the role of Creatine kinase U-type, mitochondrial could open doors to potential therapeutic strategies. Its central role in energy transduction highlights its potential as a target for treatments in conditions characterized by energy dysregulation.

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