Focused On-demand Library for Aryl hydrocarbon receptor

Focused On-demand Libraries - Reaxense 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. Our collaborator, 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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes extensive molecular simulations of the receptor in its native membrane environment and the ensemble virtual screening accounting for its conformational mobility. In the case of dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets are determined on and between the subunits to cover the whole spectrum of possible mechanisms of action.

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

Reaxense

upacc

P35869

UPID:

AHR_HUMAN

Alternative names:

Class E basic helix-loop-helix protein 76

Alternative UPACC:

P35869; A4D130; Q13728; Q13803; Q13804

Background:

The Aryl hydrocarbon receptor (AHR), also known as Class E basic helix-loop-helix protein 76, is a ligand-activated transcription factor pivotal in adapting to environmental changes. It senses compounds from the environment, diet, microbiome, and cellular metabolism, influencing development, immunity, and cancer. AHR's activation by xenobiotics or natural ligands like tryptophan derivatives regulates processes including angiogenesis, drug metabolism, and immune modulation.

Therapeutic significance:

AHR's involvement in Retinitis pigmentosa 85, a progressive retinal dystrophy, underscores its therapeutic potential. Understanding AHR's role could open doors to potential therapeutic strategies, particularly in early-onset visual impairments and broader conditions like cancer, by modulating its ligand interactions.