Focused On-demand Library for Bile salt export pump

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 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O95342

UPID:
ABCBB_HUMAN

ALTERNATIVE NAMES:
ATP-binding cassette sub-family B member 11

ALTERNATIVE UPACC:
O95342; Q53TL2; Q9UNB2

BACKGROUND:
The Bile Salt Export Pump, known alternatively as ATP-binding cassette sub-family B member 11, is integral to the body's lipid regulation mechanisms. It catalyzes the ATP-dependent transport of bile salts, crucial for maintaining hepatic bile acid homeostasis. This protein's selective transport capabilities, favoring taurine-conjugated over glycine-conjugated bile salts, and its involvement in the excretion of certain non-bile acid compounds, highlight its essential role in liver function and lipid metabolism.

THERAPEUTIC SIGNIFICANCE:
Linked to both Progressive Familial Intrahepatic Cholestasis type 2 (PFIC2) and Benign Recurrent Intrahepatic Cholestasis type 2 (BRIC2), the Bile Salt Export Pump is at the heart of critical liver diseases. These conditions, ranging from severe liver failure to intermittent cholestasis, underscore its importance as a potential target for therapeutic interventions.

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