Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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 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
P38571

UPID:
LICH_HUMAN

ALTERNATIVE NAMES:
Cholesteryl esterase; Lipase A; Sterol esterase

ALTERNATIVE UPACC:
P38571; B2RBH5; D3DR29; Q16529; Q53H21; Q5T074; Q5T771; Q96EJ0

BACKGROUND:
The enzyme Lysosomal acid lipase/cholesteryl ester hydrolase, known alternatively as Cholesteryl esterase, Lipase A, and Sterol esterase, is crucial for breaking down lipids within cells. It specifically targets the core lipids of low-density lipoproteins, releasing essential free fatty acids and cholesterol.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Lysosomal acid lipase/cholesteryl ester hydrolase could open doors to potential therapeutic strategies for treating lipid storage diseases such as Wolman disease and Cholesteryl ester storage disease. These conditions, stemming from enzyme deficiency, underscore the enzyme's therapeutic significance.

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