Focused On-demand Library for Monoacylglycerol lipase ABHD2

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our high-tech, dedicated method is applied to construct targeted 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.


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
Receptor.AI
 
UPACC
P08910

UPID:
ABHD2_HUMAN

ALTERNATIVE NAMES:
2-arachidonoylglycerol hydrolase; Abhydrolase domain-containing protein 2; Acetylesterase; Lung alpha/beta hydrolase 2; Progesterone-sensitive lipase; Protein PHPS1-2

ALTERNATIVE UPACC:
P08910; Q53G48; Q53GU0; Q5FVD9; Q8TC79

BACKGROUND:
The protein Monoacylglycerol lipase ABHD2, with alternative names such as Progesterone-sensitive lipase and Acetylesterase, is crucial for the hydrolysis of endocannabinoids in the cell membrane. Its activation by progesterone and subsequent degradation of 1-arachidonoylglycerol (1AG) and 2-arachidonoylglycerol (2AG) to glycerol and arachidonic acid (AA) are vital for sperm activation and smooth muscle cells migration. This protein's multifaceted role in biological systems, including its ester hydrolase activity, makes it an intriguing subject for scientific inquiry.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Monoacylglycerol lipase ABHD2 holds the potential to unlock novel therapeutic avenues, especially in addressing fertility issues and diseases related to lipid metabolism. Its critical involvement in key biological processes presents an opportunity for the development of innovative treatments.

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