Focused On-demand Library for Type-1 angiotensin II 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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 high-tech, dedicated method is applied to construct targeted 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 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
Receptor.AI
 
UPACC
P30556

UPID:
AGTR1_HUMAN

ALTERNATIVE NAMES:
AT1AR; AT1BR; Angiotensin II type-1 receptor

ALTERNATIVE UPACC:
P30556; Q13725; Q8TBK4

BACKGROUND:
The Type-1 angiotensin II receptor, known alternatively as AT1AR, AT1BR, or Angiotensin II type-1 receptor, is a key regulator of blood pressure and fluid balance in the body. It functions by binding to angiotensin II, triggering a cascade of events that include activation of G-alpha proteins, phospholipase C, and an increase in intracellular calcium levels. This receptor also plays a role in the pathogenesis of COVID-19 by facilitating the entry of the virus into cells.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in blood pressure regulation and sodium retention, as well as its involvement in renal tubular dysgenesis, targeting AT1AR presents a promising avenue for the development of treatments for hypertension and related renal disorders. The receptor's involvement in SARS-CoV-2 infection further underscores its potential as a therapeutic target.

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