Focused On-demand Library for Guanylin

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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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 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.

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

Reaxense

upacc

Q02747

UPID:

GUC2A_HUMAN

Alternative names:

Guanylate cyclase activator 2A; Guanylate cyclase-activating protein 1; Guanylate cyclase-activating protein I

Alternative UPACC:

Q02747

Background:

Guanylin, officially known as Guanylate cyclase activator 2A, plays a pivotal role in the regulation of electrolyte and water transport in intestinal cells. It activates intestinal guanylate cyclase through a mechanism similar to that of heat-stable enterotoxins, highlighting its critical function in maintaining fluid balance and preventing dehydration.

Therapeutic significance:

Understanding the role of Guanylin could open doors to potential therapeutic strategies. Its unique mechanism of stimulating guanylate cyclase presents an opportunity for developing treatments aimed at disorders related to electrolyte imbalance and intestinal fluid transport.