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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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.

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

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.