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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q8N2K0

UPID:
ABD12_HUMAN

ALTERNATIVE NAMES:
2-arachidonoylglycerol hydrolase ABHD12; Abhydrolase domain-containing protein 12; Monoacylglycerol lipase ABHD12; Oxidized phosphatidylserine lipase ABHD12

ALTERNATIVE UPACC:
Q8N2K0; A6NED4; A6NJ90; A8K450; B4DE71; Q5T710; Q5T711; Q96CR1; Q9BX05; Q9NPX7; Q9UFV6

BACKGROUND:
ABHD12, a major lysophosphatidylserine lipase in the brain, is crucial for hydrolyzing signaling lipids that regulate immune and neurological functions. Its ability to process oxidized phosphatidylserine, a proapoptotic signal, and to act on endocannabinoid pathways via monoacylglycerol lipase activity, highlights its multifunctional role.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of ABHD12 could open doors to potential therapeutic strategies for treating Polyneuropathy, hearing loss, ataxia, retinitis pigmentosa, and cataract, by modulating its lipid-processing activities.

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