Focused On-demand Library for Aryl hydrocarbon receptor

Focused On-demand Libraries - Reaxense 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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our top-notch dedicated system is used to design specialised 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 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

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.