AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Chloride channel protein ClC-Kb

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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P51801

UPID:

CLCKB_HUMAN

Alternative names:

ClC-K2

Alternative UPACC:

P51801; B3KUY3; Q5T5Q7; Q5T5Q8

Background:

Chloride channel protein ClC-Kb, also known as ClC-K2, plays a pivotal role in the regulation of cell volume, membrane potential stabilization, signal transduction, and transepithelial transport. This voltage-gated chloride channel is crucial in urinary concentrating mechanisms.

Therapeutic significance:

ClC-Kb is implicated in Bartter syndrome types 3 and 4B, disorders characterized by impaired salt reabsorption, hypokalemic metabolic alkalosis, and hypercalciuria. Bartter syndrome 4B is also associated with sensorineural deafness. Understanding the role of ClC-Kb could lead to novel therapeutic strategies for these conditions.

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