Focused On-demand Library for Angiotensin-converting enzyme

Details

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P12821

UPID:
ACE_HUMAN

ALTERNATIVE NAMES:
Dipeptidyl carboxypeptidase I; Kininase II

ALTERNATIVE UPACC:
P12821; B0LPF0; B4DXI3; E7EU16; P22966; Q53YX9; Q59GY8; Q7M4L4

BACKGROUND:
The Angiotensin-converting enzyme, with aliases such as Dipeptidyl carboxypeptidase I and Kininase II, is crucial for maintaining blood pressure and fluid balance. It converts angiotensin I to angiotensin II, affecting vasoconstriction, and degrades vasodilator bradykinin. Additionally, ACE regulates synaptic transmission and plasticity by processing various neuropeptides, playing a role in neural and cognitive functions.

THERAPEUTIC SIGNIFICANCE:
ACE's significant function in blood pressure control and its association with diseases like ischemic stroke, renal tubular dysgenesis, and diabetic complications highlight its importance in drug discovery. Targeting ACE could lead to innovative treatments for these diseases, emphasizing the need for continued research into its biological mechanisms and therapeutic applications.

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