Focused On-demand Library for Angiotensin-converting enzyme

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P12821

UPID:

ACE_HUMAN

Alternative names:

Dipeptidyl carboxypeptidase I; Kininase II

Alternative UPACC:

P12821; B0LPF0; B4DXI3; E7EU16; P22966; Q53YX9; Q59GY8; Q7M4L4

Background:

Angiotensin-converting enzyme (ACE), also known as Dipeptidyl carboxypeptidase I or Kininase II, plays a pivotal role in blood pressure regulation and electrolyte balance. It is instrumental in converting angiotensin I to angiotensin II, enhancing vasoconstriction, and inactivating bradykinin, a vasodilator. ACE's involvement extends to synaptic plasticity regulation by mediating neuropeptide hormone cleavage, including substance P and enkephalins.

Therapeutic significance:

Given its central role in the renin-angiotensin system and blood pressure regulation, ACE is a prime target for treating hypertension and cardiovascular diseases. Its involvement in ischemic stroke, renal tubular dysgenesis, microvascular complications of diabetes, and intracerebral hemorrhage underscores its therapeutic potential. Understanding ACE's multifaceted role could revolutionize treatment strategies for these conditions.