Focused On-demand Library for Bile salt-activated lipase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening 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.

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

Reaxense

upacc

P19835

UPID:

CEL_HUMAN

Alternative names:

Bile salt-stimulated lipase; Bucelipase; Carboxyl ester lipase; Cholesterol esterase; Pancreatic lysophospholipase; Sterol esterase

Alternative UPACC:

P19835; Q16398; Q5T7U7; Q9UCH1; Q9UP41

Background:

Bile salt-activated lipase (BSAL), also known as carboxyl ester lipase, plays a pivotal role in lipid metabolism by catalyzing the hydrolysis of various lipids including cholesteryl esters and phospholipids. Its ability to break down fat-soluble vitamins and dietary fats is crucial for their intestinal absorption. BSAL's alternative names, such as bile salt-stimulated lipase and pancreatic lysophospholipase, reflect its diverse enzymatic functions and its production in the pancreas.

Therapeutic significance:

BSAL's mutation is linked to Maturity-onset diabetes of the young 8 with exocrine dysfunction, a condition characterized by insulin secretion defects and pancreatic dysfunction. Understanding BSAL's role could open doors to potential therapeutic strategies for treating lipid metabolism disorders and related diabetes.