Focused On-demand Library for Xaa-Pro dipeptidase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P12955

UPID:

PEPD_HUMAN

Alternative names:

Imidodipeptidase; Peptidase D; Proline dipeptidase

Alternative UPACC:

P12955; A8K3Z1; A8K416; A8K696; A8MX47; B4DDB7; B4DGJ1; E9PCE8; Q8TBN9; Q9BT75

Background:

Xaa-Pro dipeptidase, also known as Imidodipeptidase, Peptidase D, and Proline dipeptidase, is a crucial enzyme in collagen metabolism. It specializes in the hydrolysis of dipeptides with prolyl or hydroxyprolyl residues at the C-terminal position, favoring Gly-Pro among others. This activity is vital due to the high concentration of iminoacids in collagen, underscoring the enzyme's significant biological role.

Therapeutic significance:

Prolidase deficiency, a multisystem disorder characterized by iminodipeptiduria and reduced prolidase activity, is directly linked to mutations in the gene encoding Xaa-Pro dipeptidase. This connection highlights the enzyme's potential as a target for therapeutic intervention, aiming to alleviate the clinical manifestations such as skin ulcers, developmental delay, and recurrent infections.