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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q9Y4D2

UPID:
DGLA_HUMAN

ALTERNATIVE NAMES:
Neural stem cell-derived dendrite regulator; Sn1-specific diacylglycerol lipase alpha

ALTERNATIVE UPACC:
Q9Y4D2; A0A024R517; A7E233; Q6WQJ0

BACKGROUND:
The protein Diacylglycerol lipase-alpha, with alternative names Neural stem cell-derived dendrite regulator and Sn1-specific diacylglycerol lipase alpha, is essential for generating the endocannabinoid 2-AG by hydrolyzing arachidonic acid-esterified diacylglycerols. It is integral to 2-AG signaling in the brain, influencing synaptic suppression, axonal development, and emotional regulation, while also modulating neuroinflammatory processes.

THERAPEUTIC SIGNIFICANCE:
Linked to Spinocerebellar ataxia 20, a condition marked by progressive motor coordination loss and dysarthria, Diacylglycerol lipase-alpha's genetic variants suggest its potential as a target for therapeutic intervention. Exploring its function further could lead to novel treatments for SCA20 and enhance our understanding of neurodegenerative and neuropsychiatric conditions.

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