Focused On-demand Library for Cystic fibrosis transmembrane conductance regulator

Details

Focused On-demand Libraries - Receptor.AI 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.


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 Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


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
Receptor.AI
 
UPACC
P13569

UPID:
CFTR_HUMAN

ALTERNATIVE NAMES:
ATP-binding cassette sub-family C member 7; Channel conductance-controlling ATPase; cAMP-dependent chloride channel

ALTERNATIVE UPACC:
P13569; Q20BG8; Q20BH2; Q2I0A1; Q2I102

BACKGROUND:
The CFTR protein, also known as cAMP-dependent chloride channel, plays a critical role in regulating epithelial ion flow and pH balance, essential for respiratory and gastrointestinal health. Its activity is ATP-dependent, with implications for fluid secretion and pathogen clearance in the airways.

THERAPEUTIC SIGNIFICANCE:
Dysfunction in CFTR leads to diseases like Cystic Fibrosis and Congenital Bilateral Absence of the Vas Deferens, highlighting its genetic significance. Understanding the role of CFTR could open doors to potential therapeutic strategies, especially in targeting the underlying causes of these conditions.

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