Focused On-demand Library for Aspartoacylase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


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 utilise our cutting-edge, exclusive workflow to develop 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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P45381

UPID:
ACY2_HUMAN

ALTERNATIVE NAMES:
Aminoacylase-2

ALTERNATIVE UPACC:
P45381

BACKGROUND:
The enzyme Aspartoacylase, known alternatively as Aminoacylase-2, is pivotal in brain chemistry, breaking down N-acetylaspartic acid into acetate and L-aspartate. This reaction is essential for the preservation of white matter, indicating the enzyme's critical function in neural health and development.

THERAPEUTIC SIGNIFICANCE:
Aspartoacylase's malfunction is implicated in the onset of Canavan disease, a devastating neurodegenerative condition. The enzyme's crucial role in this disease underscores the importance of further research into Aspartoacylase as a therapeutic target. Exploring the enzyme's functions and mechanisms may unlock new pathways for treating or managing Canavan disease.

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