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

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for receptors.

Fig. 1. The sreening workflow of Receptor.AI

The method involves detailed molecular simulations of the receptor in its native membrane environment, with ensemble virtual screening focusing on its conformational mobility. When dealing with dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets on and between the subunits are established to address all possible 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

Reaxense

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 (AT1AR), also known as AT1BR, plays a pivotal role in regulating blood pressure and sodium retention by the kidney. This receptor, upon binding with angiotensin II, activates G-alpha proteins and phospholipase C, leading to increased cytosolic Ca(2+) concentrations and stimulation of protein kinase C. Additionally, AT1AR is implicated in the internalization of the SARS-CoV-2 virus through a complex with ACE2 and the viral spike protein, mediated by dynamin 2-dependent endocytosis.

Therapeutic significance:

Renal tubular dysgenesis, a severe disorder characterized by abnormal renal tubular development leading to perinatal death, is associated with mutations affecting AT1AR. Understanding the role of AT1AR could open doors to potential therapeutic strategies for this condition and other blood pressure-related diseases.