Focused On-demand Library for Angiotensin-converting enzyme 2

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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.