AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Pancreatic triacylglycerol lipase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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 comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P16233

UPID:

LIPP_HUMAN

Alternative names:

-

Alternative UPACC:

P16233; Q5VSQ2

Background:

Pancreatic triacylglycerol lipase plays a pivotal role in fat metabolism by preferentially hydrolyzing the esters of long-chain fatty acids, producing 2-monoacylglycerol and free fatty acids. This enzyme exhibits higher activity against insoluble emulsified substrates than soluble ones, highlighting its efficiency in digesting dietary fats.

Therapeutic significance:

Pancreatic lipase deficiency, a disorder resulting from gene variants affecting this enzyme, leads to exocrine pancreatic failure, characterized by malabsorption of fats. Understanding the role of Pancreatic triacylglycerol lipase could open doors to potential therapeutic strategies for treating this condition.

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