Focused On-demand Library for Pepsin A-3

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop 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

P0DJD8

UPID:

PEPA3_HUMAN

Alternative names:

Pepsinogen-3

Alternative UPACC:

P0DJD8; A8K749; B2R7D6; B7ZW75; P00790; Q7M4R0; Q8N1E3

Background:

Pepsin A-3, also known as Pepsinogen-3, is an enzyme with a remarkable ability to cleave peptide bonds. It exhibits broad specificity, with a preference for bonds involving phenylalanine and leucine, yet it is capable of cleaving many other types of bonds to some extent. This enzyme plays a crucial role in protein digestion, acting in the acidic environment of the stomach to break down dietary proteins into peptides.

Therapeutic significance:

Understanding the role of Pepsin A-3 could open doors to potential therapeutic strategies. Its broad specificity and essential function in protein digestion make it a compelling target for the development of treatments aimed at digestive disorders or diseases where protein breakdown is compromised.