Focused On-demand Library for Solute carrier family 12 member 3

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
P55017

UPID:
S12A3_HUMAN

ALTERNATIVE NAMES:
Na-Cl cotransporter; Na-Cl symporter; Thiazide-sensitive sodium-chloride cotransporter

ALTERNATIVE UPACC:
P55017; A8MSJ2; C9JNN9

BACKGROUND:
The Thiazide-sensitive sodium-chloride cotransporter, a key mediator of electrolyte homeostasis, facilitates the electroneutral transport of sodium and chloride ions in the kidney. This function is essential for the regulation of blood volume and pressure. The protein also serves as a receptor for IL18, contributing to inflammatory responses. Its involvement in both ion transport and immune signaling underscores its multifaceted role in human physiology.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in Gitelman syndrome, a disorder marked by electrolyte imbalance and renal dysfunction, the Solute Carrier Family 12 Member 3 represents a significant target for drug discovery. The development of specific inhibitors or modulators of this transporter could provide a novel therapeutic approach to managing and potentially correcting the underlying electrolyte disturbances in affected individuals.

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