Focused On-demand Library for Angiotensin-converting enzyme 2

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.

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 top-notch dedicated system is used to design specialised 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.

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

Q9BYF1

UPID:

ACE2_HUMAN

Alternative names:

Angiotensin-converting enzyme homolog; Angiotensin-converting enzyme-related carboxypeptidase; Metalloprotease MPROT15

Alternative UPACC:

Q9BYF1; A0A7D6JAD5; C7ECU1; Q6UWP0; Q86WT0; Q9NRA7; Q9UFZ6

Background:

Angiotensin-converting enzyme 2 (ACE2), also known as Angiotensin-converting enzyme homolog and Metalloprotease MPROT15, plays a pivotal role in the renin-angiotensin hormone system, regulating blood volume and cardiovascular stability. It transforms angiotensin I and II into peptides with anti-hypertrophic and vasodilator properties, respectively, and processes other vasoactive peptides and biological peptides efficiently. Additionally, ACE2 acts as a receptor for human coronaviruses, including SARS-CoV and SARS-CoV-2.

Therapeutic significance:

Understanding the role of Angiotensin-converting enzyme 2 could open doors to potential therapeutic strategies, especially in managing cardiovascular diseases and targeting viral infections like COVID-19.