Focused On-demand Library for Neutral cholesterol ester hydrolase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Reaxense

upacc

Q6PIU2

UPID:

NCEH1_HUMAN

Alternative names:

Acetylalkylglycerol acetylhydrolase; Arylacetamide deacetylase-like 1

Alternative UPACC:

Q6PIU2; B7Z2K4; B7Z3A1; B7Z5U2; B7Z906; B7ZAW6; F5H7K4; Q86WZ1; Q9P2I4

Background:

Neutral cholesterol ester hydrolase 1, also known as Acetylalkylglycerol acetylhydrolase and Arylacetamide deacetylase-like 1, plays a crucial role in lipid metabolism. It hydrolyzes 2-acetyl monoalkylglycerol ether, a key precursor in the synthesis of platelet-activating factor, and is implicated in the hydrolysis of cholesterol esters in macrophages. Additionally, it contributes to organ detoxification by breaking down exogenous organophosphorus compounds and may influence cancer pathogenesis by facilitating tumor cell migration.

Therapeutic significance:

Understanding the role of Neutral cholesterol ester hydrolase 1 could open doors to potential therapeutic strategies, particularly in the context of lipid disorders, detoxification processes, and cancer treatment.