Focused On-demand Library for Aryl hydrocarbon receptor

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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 top-notch dedicated system is used to design specialised libraries for receptors.


 

Fig. 1. The screening workflow of Receptor.AI

It features thorough molecular simulations of the receptor within its native membrane environment, complemented by ensemble virtual screening that considers its conformational mobility. For dimeric or oligomeric receptors, the full functional complex is constructed, and tentative binding sites are determined on and between the subunits to cover the entire spectrum of potential mechanisms of action.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
P35869

UPID:
AHR_HUMAN

ALTERNATIVE NAMES:
Class E basic helix-loop-helix protein 76

ALTERNATIVE UPACC:
P35869; A4D130; Q13728; Q13803; Q13804

BACKGROUND:
Aryl hydrocarbon receptor (AHR) functions as a critical environmental sensor, mediating responses to dietary, microbial, and xenobiotic compounds. It plays a key role in various biological processes such as drug metabolism, cell motility, and immune response. AHR's ability to bind with xenobiotics and natural ligands, including tryptophan derivatives, facilitates the regulation of genes involved in xenobiotic metabolism and impacts cancer cell motility and immune suppression.

THERAPEUTIC SIGNIFICANCE:
Given AHR's role in diseases like Retinitis pigmentosa 85, characterized by night vision blindness and visual field loss, targeting AHR could offer novel therapeutic avenues. Understanding the role of Aryl hydrocarbon receptor could open doors to potential therapeutic strategies, especially in combating visual degeneration and enhancing immune responses against cancer.

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