Focused On-demand Library for Bile salt export pump

Focused On-demand Libraries - Reaxense 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

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 (BSEP), also known as ATP-binding cassette sub-family B member 11, plays a crucial role in the transport of major hydrophobic bile salts across the canalicular membrane of hepatocytes in an ATP-dependent manner. This process is vital for hepatic bile acid homeostasis, impacting lipid homeostasis through regulation of biliary lipid secretion. BSEP's ability to transport taurine-conjugated bile salts more efficiently than glycine-conjugated ones, alongside its role in the biliary excretion of non-bile acid compounds like pravastatin and fexofenadine, underscores its multifunctional nature.

Therapeutic significance:

BSEP is implicated in two significant liver disorders: Progressive Familial Intrahepatic Cholestasis type 2 (PFIC2), a severe condition leading to liver failure before adulthood, and Benign Recurrent Intrahepatic Cholestasis type 2 (BRIC2), characterized by intermittent cholestasis episodes. Understanding the role of BSEP in these diseases could pave the way for developing targeted therapies, offering hope for patients suffering from these debilitating conditions.