AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Aquaporin-2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 utilise our cutting-edge, exclusive workflow to develop focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of 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

P41181

UPID:

AQP2_HUMAN

Alternative names:

ADH water channel; Aquaporin-CD; Collecting duct water channel protein; WCH-CD; Water channel protein for renal collecting duct

Alternative UPACC:

P41181; Q9UD68

Background:

Aquaporin-2, known by alternative names such as ADH water channel and Aquaporin-CD, is pivotal in maintaining water homeostasis in the body. It forms a water-specific channel in the plasma membranes of renal collecting ducts, facilitating water movement in response to osmotic gradients. This protein's action is crucial for the concentration of urine, playing a key role in renal water conservation.

Therapeutic significance:

Aquaporin-2's dysfunction is linked to Diabetes insipidus, nephrogenic, 2, autosomal, a disorder marked by excessive urine excretion and thirst due to the renal collecting ducts' inability to absorb water. Understanding the regulation and function of Aquaporin-2 could lead to novel therapeutic strategies for managing this condition.

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