Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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 screening 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
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:
The protein Aquaporin-2, also referred to as Collecting duct water channel protein, is essential for water reabsorption in the kidneys. By providing high permeability to water in the renal collecting ducts' plasma membranes, it allows for the adjustment of urine concentration in accordance with the body's hydration needs, highlighting its significance in water homeostasis.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in water balance, mutations affecting Aquaporin-2 are associated with the development of Diabetes insipidus, nephrogenic, 2, autosomal. This highlights the protein's potential as a target for therapeutic intervention, offering hope for treatments that could correct or mitigate the water reabsorption defects caused by such mutations.

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