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.


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.


Our top-notch dedicated system is used to design specialised 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.


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
Q02083

UPID:
NAAA_HUMAN

ALTERNATIVE NAMES:
Acid ceramidase-like protein; Acylsphingosine deacylase NAAA; N-acylsphingosine amidohydrolase-like

ALTERNATIVE UPACC:
Q02083; Q5KTF2; Q96EY2; Q9BRA8

BACKGROUND:
The enzyme N-acylethanolamine-hydrolyzing acid amidase, with alternative names such as Acid ceramidase-like protein and Acylsphingosine deacylase NAAA, is key in breaking down bioactive fatty acid amides to their corresponding acids. This process is vital for maintaining lipid homeostasis, with a preference for substrates like N-palmitoylethanolamine.

THERAPEUTIC SIGNIFICANCE:
The exploration of N-acylethanolamine-hydrolyzing acid amidase's function offers a promising avenue for therapeutic development. Its critical role in lipid regulation presents opportunities for targeting metabolic and inflammatory diseases.

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