Focused On-demand Library for Renin

Focused On-demand Libraries - Reaxense 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. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P00797

UPID:

RENI_HUMAN

Alternative names:

Angiotensinogenase

Alternative UPACC:

P00797; Q6FI38; Q6T5C2

Background:

Renin, also known as Angiotensinogenase, plays a pivotal role in the regulation of blood pressure and electrolyte balance. As a specific endopeptidase, its primary function is to catalyze the conversion of angiotensinogen to angiotensin I, initiating a series of reactions that elevate blood pressure and enhance sodium retention by the kidneys.

Therapeutic significance:

Given its crucial role in blood pressure regulation, Renin is directly implicated in renal tubular dysgenesis and autosomal dominant tubulointerstitial kidney disease. These conditions underscore the therapeutic potential of targeting Renin in managing renal disorders and hypertension, offering a promising avenue for drug discovery and development.